1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide

C13H10ClN3O — CID 106766059

IUPAC1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
SMILESN#CCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H10ClN3O/c14-12-10-5-2-1-4-9(10)11(8-17-12)13(18)16-7-3-6-15/h1-2,4-5,8H,3,7H2,(H,16,18)
InChIKeyRAXIOSFVEMSOJJ-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.53
Rot. Bonds3

About 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide

1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide (PubChem CID 106766059) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
PubChem CID106766059
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
SMILESN#CCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C13H10ClN3O/c14-12-10-5-2-1-4-9(10)11(8-17-12)13(18)16-7-3-6-15/h1-2,4-5,8H,3,7H2,(H,16,18)
InChIKeyRAXIOSFVEMSOJJ-UHFFFAOYSA-N
XLogP2.53
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
CID 106766075
ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-(furan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765838
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide (CID 106766059) is 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide is N#CCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide?
The InChIKey is RAXIOSFVEMSOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-12-10-5-2-1-4-9(10)11(8-17-12)13(18)16-7-3-6-15/h1-2,4-5,8H,3,7H2,(H,16,18).
What are the key properties of 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide?
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide has a molecular weight of 259.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).