N-cyanoisoquinoline-1-carboxamide

C11H7N3O — CID 79195408

IUPACN-cyanoisoquinoline-1-carboxamide
SMILESN#CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C11H7N3O/c12-7-14-11(15)10-9-4-2-1-3-8(9)5-6-13-10/h1-6H,(H,14,15)
InChIKeySKOBOBVDAAZZQX-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.45
Rot. Bonds1

About N-cyanoisoquinoline-1-carboxamide

N-cyanoisoquinoline-1-carboxamide (PubChem CID 79195408) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is N-cyanoisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-cyanoisoquinoline-1-carboxamide
PubChem CID79195408
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC NameN-cyanoisoquinoline-1-carboxamide
SMILESN#CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C11H7N3O/c12-7-14-11(15)10-9-4-2-1-3-8(9)5-6-13-10/h1-6H,(H,14,15)
InChIKeySKOBOBVDAAZZQX-UHFFFAOYSA-N
XLogP1.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
isoquinoline-1-carboxamide;hydrochloride
CID 57458906
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
3-amino-N-cyanopyridine-2-carboxamide
CID 104742532
N-(2-adamantyl)isoquinoline-1-carboxamide;hydrochloride
CID 162309751
N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
N-(6-fluoro-2-pyridinyl)isoquinoline-1-carboxamide
CID 104820920
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151

Frequently Asked Questions

What is the IUPAC name of N-cyanoisoquinoline-1-carboxamide?
The IUPAC name of N-cyanoisoquinoline-1-carboxamide (CID 79195408) is N-cyanoisoquinoline-1-carboxamide.
What is the SMILES notation for N-cyanoisoquinoline-1-carboxamide?
The canonical SMILES for N-cyanoisoquinoline-1-carboxamide is N#CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-cyanoisoquinoline-1-carboxamide?
The InChIKey is SKOBOBVDAAZZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c12-7-14-11(15)10-9-4-2-1-3-8(9)5-6-13-10/h1-6H,(H,14,15).
What are the key properties of N-cyanoisoquinoline-1-carboxamide?
N-cyanoisoquinoline-1-carboxamide has a molecular weight of 197.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanoisoquinoline-1-carboxamide is sourced from PubChem (CID 79195408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).