1-chloroisoquinoline-3-carbonitrile

C10H5ClN2 — CID 22250128

IUPAC1-chloroisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-7(9)5-8(6-12)13-10/h1-5H
InChIKeyPEELFWZCBLBEET-UHFFFAOYSA-N
MW188.62 g/mol
LogP2.76
Rot. Bonds

About 1-chloroisoquinoline-3-carbonitrile

1-chloroisoquinoline-3-carbonitrile (PubChem CID 22250128) has the molecular formula C10H5ClN2 and a molecular weight of 188.62 g/mol. Its IUPAC name is 1-chloroisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-chloroisoquinoline-3-carbonitrile
PubChem CID22250128
Molecular FormulaC10H5ClN2
Molecular Weight188.62 g/mol
Exact Mass188.01
IUPAC Name1-chloroisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-7(9)5-8(6-12)13-10/h1-5H
InChIKeyPEELFWZCBLBEET-UHFFFAOYSA-N
XLogP2.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.62
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloroisoquinoline-3-carbonitrile 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-chloroisoquinoline-3-carbonitrile?
The IUPAC name of 1-chloroisoquinoline-3-carbonitrile (CID 22250128) is 1-chloroisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-chloroisoquinoline-3-carbonitrile?
The canonical SMILES for 1-chloroisoquinoline-3-carbonitrile is N#Cc1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloroisoquinoline-3-carbonitrile?
The InChIKey is PEELFWZCBLBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2/c11-10-9-4-2-1-3-7(9)5-8(6-12)13-10/h1-5H.
What are the key properties of 1-chloroisoquinoline-3-carbonitrile?
1-chloroisoquinoline-3-carbonitrile has a molecular weight of 188.62 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline-3-carbonitrile is sourced from PubChem (CID 22250128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).