1,2-dichloro-4-(isocyanatomethyl)benzene

C8H5Cl2NO — CID 2733368

IUPAC1,2-dichloro-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
InChIKeyWLNAHQZFPSSVTP-UHFFFAOYSA-N
MW202.04 g/mol
LogP2.83
Rot. Bonds2

About 1,2-dichloro-4-(isocyanatomethyl)benzene

1,2-dichloro-4-(isocyanatomethyl)benzene (PubChem CID 2733368) has the molecular formula C8H5Cl2NO and a molecular weight of 202.04 g/mol. Its IUPAC name is 1,2-dichloro-4-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(isocyanatomethyl)benzene
PubChem CID2733368
Molecular FormulaC8H5Cl2NO
Molecular Weight202.04 g/mol
Exact Mass200.97
IUPAC Name1,2-dichloro-4-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
InChIKeyWLNAHQZFPSSVTP-UHFFFAOYSA-N
XLogP2.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-4-(isocyanatomethyl)benzene 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 1,2-dichloro-4-(isocyanatomethyl)benzene?
The IUPAC name of 1,2-dichloro-4-(isocyanatomethyl)benzene (CID 2733368) is 1,2-dichloro-4-(isocyanatomethyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(isocyanatomethyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(isocyanatomethyl)benzene is O=C=NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(isocyanatomethyl)benzene?
The InChIKey is WLNAHQZFPSSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2.
What are the key properties of 1,2-dichloro-4-(isocyanatomethyl)benzene?
1,2-dichloro-4-(isocyanatomethyl)benzene has a molecular weight of 202.04 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(isocyanatomethyl)benzene is sourced from PubChem (CID 2733368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).