1-(chloromethyl)-3-isocyanatobenzene

C8H6ClNO — CID 18431363

IUPAC1-(chloromethyl)-3-isocyanatobenzene
SMILESO=C=Nc1cccc(CCl)c1
InChIInChI=1S/C8H6ClNO/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2
InChIKeyCAOAUHIGHKUBRZ-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.39
Rot. Bonds2

About 1-(chloromethyl)-3-isocyanatobenzene

1-(chloromethyl)-3-isocyanatobenzene (PubChem CID 18431363) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 1-(chloromethyl)-3-isocyanatobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-isocyanatobenzene
PubChem CID18431363
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name1-(chloromethyl)-3-isocyanatobenzene
SMILESO=C=Nc1cccc(CCl)c1
InChIInChI=1S/C8H6ClNO/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2
InChIKeyCAOAUHIGHKUBRZ-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-3-isocyanatobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-isocyanatobenzene?
The IUPAC name of 1-(chloromethyl)-3-isocyanatobenzene (CID 18431363) is 1-(chloromethyl)-3-isocyanatobenzene.
What is the SMILES notation for 1-(chloromethyl)-3-isocyanatobenzene?
The canonical SMILES for 1-(chloromethyl)-3-isocyanatobenzene is O=C=Nc1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-isocyanatobenzene?
The InChIKey is CAOAUHIGHKUBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2.
What are the key properties of 1-(chloromethyl)-3-isocyanatobenzene?
1-(chloromethyl)-3-isocyanatobenzene has a molecular weight of 167.59 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-isocyanatobenzene is sourced from PubChem (CID 18431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).