1,2-dichloro-4-isocyanobenzene

C7H3Cl2N — CID 2758168

IUPAC1,2-dichloro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2N/c1-10-5-2-3-6(8)7(9)4-5/h2-4H
InChIKeyFBWBBYHSAMAHNQ-UHFFFAOYSA-N
MW172.01 g/mol
LogP3.54
Rot. Bonds

About 1,2-dichloro-4-isocyanobenzene

1,2-dichloro-4-isocyanobenzene (PubChem CID 2758168) has the molecular formula C7H3Cl2N and a molecular weight of 172.01 g/mol. Its IUPAC name is 1,2-dichloro-4-isocyanobenzene.

Molecular Properties

Compound Name1,2-dichloro-4-isocyanobenzene
PubChem CID2758168
Molecular FormulaC7H3Cl2N
Molecular Weight172.01 g/mol
Exact Mass170.96
IUPAC Name1,2-dichloro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2N/c1-10-5-2-3-6(8)7(9)4-5/h2-4H
InChIKeyFBWBBYHSAMAHNQ-UHFFFAOYSA-N
XLogP3.54
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-4-isocyanobenzene 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-isocyanobenzene?
The IUPAC name of 1,2-dichloro-4-isocyanobenzene (CID 2758168) is 1,2-dichloro-4-isocyanobenzene.
What is the SMILES notation for 1,2-dichloro-4-isocyanobenzene?
The canonical SMILES for 1,2-dichloro-4-isocyanobenzene is [C-]#[N+]c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-isocyanobenzene?
The InChIKey is FBWBBYHSAMAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N/c1-10-5-2-3-6(8)7(9)4-5/h2-4H.
What are the key properties of 1,2-dichloro-4-isocyanobenzene?
1,2-dichloro-4-isocyanobenzene has a molecular weight of 172.01 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isocyanobenzene is sourced from PubChem (CID 2758168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).