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CAS 38805-71-9 1-(Cyclopent-1-en-1-yl)-4-nitrobenzene molecular structure lightbox
CAS RN: 38805-71-9

1-(Cyclopent-1-en-1-yl)-4-nitrobenzene

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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38805-71-9 / 1-(cyclopenten-1-yl)-4-nitrobenzene

1-(4-nitrophenyl)cyclopentene | 1-(CYCLOPENT-1-EN-1-YL)-4-NITROBENZENE | MFCD26393294

Standard CAS: 38805-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
38805-71-9
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
C1CC=C(C1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h3,5-8H,1-2,4H2
InChIKey
DTXYHRLKAWSAFQ-UHFFFAOYSA-N
Synonyms
1-(4-nitrophenyl)cyclopentene 1-(CYCLOPENT-1-EN-1-YL)-4-NITROBENZENE MFCD26393294 SCHEMBL2573156 DTXYHRLKAWSAFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.92
TPSA
43.14

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
2.9
Consensus LogP
2.95
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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