1-chloro-4-isocyanato-2-methyl-3-nitrobenzene

C8H5ClN2O3 — CID 171030200

IUPAC1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
SMILESCc1c(Cl)ccc(N=C=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(10-4-12)8(5)11(13)14/h2-3H,1H3
InChIKeyDOGLODCIBFOMDY-UHFFFAOYSA-N
MW212.59 g/mol
LogP2.52
Rot. Bonds2

About 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene

1-chloro-4-isocyanato-2-methyl-3-nitrobenzene (PubChem CID 171030200) has the molecular formula C8H5ClN2O3 and a molecular weight of 212.59 g/mol. Its IUPAC name is 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
PubChem CID171030200
Molecular FormulaC8H5ClN2O3
Molecular Weight212.59 g/mol
Exact Mass212.00
IUPAC Name1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
SMILESCc1c(Cl)ccc(N=C=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(10-4-12)8(5)11(13)14/h2-3H,1H3
InChIKeyDOGLODCIBFOMDY-UHFFFAOYSA-N
XLogP2.52
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene 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

1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
1-fluoro-3-isocyanato-4-methyl-2-nitrobenzene
CID 171030435
1-chloro-2,4-diisocyanatobenzene;1,4-diisocyanato-2-nitrobenzene;2,4-diisocyanato-1-nitrobenzene
CID 161140943
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
2,3-dichloro-6-isocyanatobenzonitrile
CID 169355906
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene?
The IUPAC name of 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene (CID 171030200) is 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene is Cc1c(Cl)ccc(N=C=O)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene?
The InChIKey is DOGLODCIBFOMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3/c1-5-6(9)2-3-7(10-4-12)8(5)11(13)14/h2-3H,1H3.
What are the key properties of 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene?
1-chloro-4-isocyanato-2-methyl-3-nitrobenzene has a molecular weight of 212.59 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanato-2-methyl-3-nitrobenzene is sourced from PubChem (CID 171030200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).