1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide

C17H13ClN2O — CID 43342754

IUPAC1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
SMILESCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C17H13ClN2O/c1-11-6-2-5-9-14(11)20-17(21)15-10-12-7-3-4-8-13(12)16(18)19-15/h2-10H,1H3,(H,20,21)
InChIKeyBEMDQKQNAYIFBV-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.45
Rot. Bonds2

About 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide

1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide (PubChem CID 43342754) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
PubChem CID43342754
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
SMILESCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C17H13ClN2O/c1-11-6-2-5-9-14(11)20-17(21)15-10-12-7-3-4-8-13(12)16(18)19-15/h2-10H,1H3,(H,20,21)
InChIKeyBEMDQKQNAYIFBV-UHFFFAOYSA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 43164786
4,6-dimethyl-N-(2-methylphenyl)pyridine-2-carboxamide
CID 19224338
1-chloro-N-(3-fluorophenyl)isoquinoline-3-carboxamide
CID 43342757
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
1-chloro-N-(1-methylcyclobutyl)isoquinoline-3-carboxamide
CID 115766236
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
2-hydrazinyl-6-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 114220571
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
6-N-(3-chloro-2-methylphenyl)-2-N-(2-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100060
4-cyano-6-methyl-N-(2-methylphenyl)pyridine-2-carboxamide
CID 68787568
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide (CID 43342754) is 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide is Cc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide?
The InChIKey is BEMDQKQNAYIFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-11-6-2-5-9-14(11)20-17(21)15-10-12-7-3-4-8-13(12)16(18)19-15/h2-10H,1H3,(H,20,21).
What are the key properties of 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 43342754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).