N-(2-chloropropyl)isoquinoline-1-carboxamide

C13H13ClN2O — CID 114296363

IUPACN-(2-chloropropyl)isoquinoline-1-carboxamide
SMILESCC(Cl)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C13H13ClN2O/c1-9(14)8-16-13(17)12-11-5-3-2-4-10(11)6-7-15-12/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyPGSILGNFSXOTAG-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.59
Rot. Bonds3

About N-(2-chloropropyl)isoquinoline-1-carboxamide

N-(2-chloropropyl)isoquinoline-1-carboxamide (PubChem CID 114296363) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-(2-chloropropyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloropropyl)isoquinoline-1-carboxamide
PubChem CID114296363
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-(2-chloropropyl)isoquinoline-1-carboxamide
SMILESCC(Cl)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C13H13ClN2O/c1-9(14)8-16-13(17)12-11-5-3-2-4-10(11)6-7-15-12/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyPGSILGNFSXOTAG-UHFFFAOYSA-N
XLogP2.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2-chloropropyl)isoquinoline-1-carboxamide (CID 114296363) is N-(2-chloropropyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-chloropropyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2-chloropropyl)isoquinoline-1-carboxamide is CC(Cl)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(2-chloropropyl)isoquinoline-1-carboxamide?
The InChIKey is PGSILGNFSXOTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(14)8-16-13(17)12-11-5-3-2-4-10(11)6-7-15-12/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of N-(2-chloropropyl)isoquinoline-1-carboxamide?
N-(2-chloropropyl)isoquinoline-1-carboxamide has a molecular weight of 248.71 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 114296363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).