1-chloro-4-(nitromethyl)benzene;methanol

C8H10ClNO3 — CID 174932452

IUPAC1-chloro-4-(nitromethyl)benzene;methanol
SMILESCO.O=[N+]([O-])Cc1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNO2.CH4O/c8-7-3-1-6(2-4-7)5-9(10)11;1-2/h1-4H,5H2;2H,1H3
InChIKeyZVVDLWZXUYSEIN-UHFFFAOYSA-N
MW203.63 g/mol
LogP1.73
Rot. Bonds2

About 1-chloro-4-(nitromethyl)benzene;methanol

1-chloro-4-(nitromethyl)benzene;methanol (PubChem CID 174932452) has the molecular formula C8H10ClNO3 and a molecular weight of 203.63 g/mol. Its IUPAC name is 1-chloro-4-(nitromethyl)benzene;methanol.

Molecular Properties

Compound Name1-chloro-4-(nitromethyl)benzene;methanol
PubChem CID174932452
Molecular FormulaC8H10ClNO3
Molecular Weight203.63 g/mol
Exact Mass203.03
IUPAC Name1-chloro-4-(nitromethyl)benzene;methanol
SMILESCO.O=[N+]([O-])Cc1ccc(Cl)cc1
InChIInChI=1S/C7H6ClNO2.CH4O/c8-7-3-1-6(2-4-7)5-9(10)11;1-2/h1-4H,5H2;2H,1H3
InChIKeyZVVDLWZXUYSEIN-UHFFFAOYSA-N
XLogP1.73
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-4-(nitromethyl)benzene;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
4-(nitromethyl)benzenesulfonyl chloride
CID 18506179
N-[4-(nitromethyl)phenyl]methanimine
CID 143609445
N-(3-chlorophenyl)-4-(nitromethyl)benzamide
CID 57301971
(4-chlorophenyl)methylboronic acid
CID 63703028
3-chloro-5-(nitromethyl)pyridine
CID 174805043
1-chloro-4-nitrobenzene;ethane
CID 90737802
2-(4-chlorophenyl)acetate
CID 5460378
1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid
CID 24839283
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
1-chloro-4-(nitromethoxy)benzene
CID 68968293
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(nitromethyl)benzene;methanol?
The IUPAC name of 1-chloro-4-(nitromethyl)benzene;methanol (CID 174932452) is 1-chloro-4-(nitromethyl)benzene;methanol.
What is the SMILES notation for 1-chloro-4-(nitromethyl)benzene;methanol?
The canonical SMILES for 1-chloro-4-(nitromethyl)benzene;methanol is CO.O=[N+]([O-])Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(nitromethyl)benzene;methanol?
The InChIKey is ZVVDLWZXUYSEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.CH4O/c8-7-3-1-6(2-4-7)5-9(10)11;1-2/h1-4H,5H2;2H,1H3.
What are the key properties of 1-chloro-4-(nitromethyl)benzene;methanol?
1-chloro-4-(nitromethyl)benzene;methanol has a molecular weight of 203.63 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(nitromethyl)benzene;methanol is sourced from PubChem (CID 174932452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).