3-chloroisoquinoline-6-carbonitrile

C10H5ClN2 — CID 75412019

IUPAC3-chloroisoquinoline-6-carbonitrile
SMILESN#Cc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H5ClN2/c11-10-4-9-3-7(5-12)1-2-8(9)6-13-10/h1-4,6H
InChIKeyWVJVFQMWNDYFRD-UHFFFAOYSA-N
MW188.62 g/mol
LogP2.76
Rot. Bonds

About 3-chloroisoquinoline-6-carbonitrile

3-chloroisoquinoline-6-carbonitrile (PubChem CID 75412019) has the molecular formula C10H5ClN2 and a molecular weight of 188.62 g/mol. Its IUPAC name is 3-chloroisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-chloroisoquinoline-6-carbonitrile
PubChem CID75412019
Molecular FormulaC10H5ClN2
Molecular Weight188.62 g/mol
Exact Mass188.01
IUPAC Name3-chloroisoquinoline-6-carbonitrile
SMILESN#Cc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H5ClN2/c11-10-4-9-3-7(5-12)1-2-8(9)6-13-10/h1-4,6H
InChIKeyWVJVFQMWNDYFRD-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloroisoquinoline-6-carbonitrile?
The IUPAC name of 3-chloroisoquinoline-6-carbonitrile (CID 75412019) is 3-chloroisoquinoline-6-carbonitrile.
What is the SMILES notation for 3-chloroisoquinoline-6-carbonitrile?
The canonical SMILES for 3-chloroisoquinoline-6-carbonitrile is N#Cc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of 3-chloroisoquinoline-6-carbonitrile?
The InChIKey is WVJVFQMWNDYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2/c11-10-4-9-3-7(5-12)1-2-8(9)6-13-10/h1-4,6H.
What are the key properties of 3-chloroisoquinoline-6-carbonitrile?
3-chloroisoquinoline-6-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-6-carbonitrile is sourced from PubChem (CID 75412019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).