CAS RN: 861010-57-3
3-Iodo-2-nitrophenol
Product Availability
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4 package records4 with current stock1 grade group
861010-57-3 / 3-iodo-2-nitrophenol
3-Iodo-2-nitrophenol | MFCD18398038 | iodonitrophenol
Basic Information
CAS
861010-57-3
Multi CAS
No
Molecular Formula
C6H4InO3
Molecular Weight
265.010000
Exact Mass
264.923590
SMILES
C1=CC(=C(C(=C1)I)[N+](=O)[O-])O
InChI
InChI=1S/C6H4INO3/c7-4-2-1-3-5(9)6(4)8(10)11/h1-3,9H
InChIKey
DVEGEGXFFSZLBG-UHFFFAOYSA-N
Synonyms
3-Iodo-2-nitrophenol
MFCD18398038
iodonitrophenol
3-iodonitrophenol
SCHEMBL3677997
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.48
TPSA
63.37
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
2.6
Consensus LogP
2.06
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
