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CAS 98245-61-5 N-methyl-2-(4-nitrophenyl)acetamide molecular structure lightbox
CAS RN: 98245-61-5

N-methyl-2-(4-nitrophenyl)acetamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS98245-61-5
  • Purity/Analytical Methods: >99.0%
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98245-61-5 / N-methyl-2-(4-nitrophenyl)acetamide

Standard CAS: 98245-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98245-61-5
Multi CAS
No
Molecular Formula
C9H10N2O3
Molecular Weight
194.190000
Exact Mass
194.069142
SMILES
CNC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O3/c1-10-9(12)6-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3,(H,10,12)
InChIKey
VTINDJIPKUJXNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.87
TPSA
72.24

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately 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)
-3.28

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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