3-chloroisoquinoline-7-carbonitrile

C10H5ClN2 — CID 84819605

IUPAC3-chloroisoquinoline-7-carbonitrile
SMILESN#Cc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H5ClN2/c11-10-4-8-2-1-7(5-12)3-9(8)6-13-10/h1-4,6H
InChIKeyFREVPRZCJDTANV-UHFFFAOYSA-N
MW188.62 g/mol
LogP2.76
Rot. Bonds

About 3-chloroisoquinoline-7-carbonitrile

3-chloroisoquinoline-7-carbonitrile (PubChem CID 84819605) has the molecular formula C10H5ClN2 and a molecular weight of 188.62 g/mol. Its IUPAC name is 3-chloroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name3-chloroisoquinoline-7-carbonitrile
PubChem CID84819605
Molecular FormulaC10H5ClN2
Molecular Weight188.62 g/mol
Exact Mass188.01
IUPAC Name3-chloroisoquinoline-7-carbonitrile
SMILESN#Cc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H5ClN2/c11-10-4-8-2-1-7(5-12)3-9(8)6-13-10/h1-4,6H
InChIKeyFREVPRZCJDTANV-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 3-chloroisoquinoline-7-carbonitrile 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

anthracene-2,6-dicarbonitrile
CID 89012264
3-chloro-7-methylsulfanylisoquinoline
CID 171157638
3-chloro-N-methylisoquinolin-7-amine
CID 121228891
2-amino-4-(3-chloroisoquinolin-7-yl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395255
6-bromo-3-chloroisoquinoline
CID 22607530
6-(5-bromo-2-pyridinyl)naphthalene-2-carbonitrile
CID 142730471
6-(2-methylpropoxy)naphthalene-2-carbonitrile
CID 121256525
3-chloro-7-methyl-2,6-naphthyridine
CID 163219656
3-chloro-6,7-difluoroisoquinoline
CID 103351553
3-chloro-6-methoxyisoquinoline
CID 53407774
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
6-naphthalen-2-ylpyridine-3-carbonitrile
CID 10537434

Frequently Asked Questions

What is the IUPAC name of 3-chloroisoquinoline-7-carbonitrile?
The IUPAC name of 3-chloroisoquinoline-7-carbonitrile (CID 84819605) is 3-chloroisoquinoline-7-carbonitrile.
What is the SMILES notation for 3-chloroisoquinoline-7-carbonitrile?
The canonical SMILES for 3-chloroisoquinoline-7-carbonitrile is N#Cc1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 3-chloroisoquinoline-7-carbonitrile?
The InChIKey is FREVPRZCJDTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2/c11-10-4-8-2-1-7(5-12)3-9(8)6-13-10/h1-4,6H.
What are the key properties of 3-chloroisoquinoline-7-carbonitrile?
3-chloroisoquinoline-7-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 3-chloroisoquinoline-7-carbonitrile is sourced from PubChem (CID 84819605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).