1-chloro-2-isocyano-4-methylbenzene

C8H6ClN — CID 58134369

IUPAC1-chloro-2-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1cc(C)ccc1Cl
InChIInChI=1S/C8H6ClN/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1H3
InChIKeyCOTYFSQEHIQSGK-UHFFFAOYSA-N
MW151.60 g/mol
LogP3.20
Rot. Bonds

About 1-chloro-2-isocyano-4-methylbenzene

1-chloro-2-isocyano-4-methylbenzene (PubChem CID 58134369) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is 1-chloro-2-isocyano-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-isocyano-4-methylbenzene
PubChem CID58134369
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC Name1-chloro-2-isocyano-4-methylbenzene
SMILES[C-]#[N+]c1cc(C)ccc1Cl
InChIInChI=1S/C8H6ClN/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1H3
InChIKeyCOTYFSQEHIQSGK-UHFFFAOYSA-N
XLogP3.20
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-chloro-2-isocyano-4-methylbenzene 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

1,2-dichloro-4-methylbenzene;zinc
CID 174694337
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
1-chloro-2-ethylsulfanyl-4-methylbenzene
CID 91876402
1,2-dichloro-4-methylbenzene;1,3-xylene
CID 158244707
1-bromo-2-chloro-5-isocyano-4-methylbenzene
CID 167421152
2-chloro-N,N,4-trimethylaniline
CID 4099980
(2-chloro-4-isocyanophenyl)boronic acid
CID 153494043
1-chloro-2-fluoro-4-methylbenzene;propane
CID 154658085
1,2-dichloro-3-fluoro-4-isocyanobenzene
CID 140871527
1-chloro-2-ethenyl-4-methylbenzene
CID 19377357
bis(2-chloro-4-methylphenyl)borinic acid
CID 66918175
2-chloro-4-methylaniline
CID 12007

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-isocyano-4-methylbenzene?
The IUPAC name of 1-chloro-2-isocyano-4-methylbenzene (CID 58134369) is 1-chloro-2-isocyano-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-isocyano-4-methylbenzene?
The canonical SMILES for 1-chloro-2-isocyano-4-methylbenzene is [C-]#[N+]c1cc(C)ccc1Cl.
What is the InChIKey of 1-chloro-2-isocyano-4-methylbenzene?
The InChIKey is COTYFSQEHIQSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-6-3-4-7(9)8(5-6)10-2/h3-5H,1H3.
What are the key properties of 1-chloro-2-isocyano-4-methylbenzene?
1-chloro-2-isocyano-4-methylbenzene has a molecular weight of 151.60 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-isocyano-4-methylbenzene is sourced from PubChem (CID 58134369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).