4-oxo-1H-quinoline-3-carbonitrile

C10H6N2O — CID 3539349

IUPAC4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2ccccc2c1=O
InChIInChI=1S/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13)
InChIKeyRBNLMAXLHADNEU-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.40
Rot. Bonds

About 4-oxo-1H-quinoline-3-carbonitrile

4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 3539349) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-1H-quinoline-3-carbonitrile
PubChem CID3539349
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name4-oxo-1H-quinoline-3-carbonitrile
SMILESN#Cc1c[nH]c2ccccc2c1=O
InChIInChI=1S/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13)
InChIKeyRBNLMAXLHADNEU-UHFFFAOYSA-N
XLogP1.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-oxo-1H-quinoline-3-carbonitrile (CID 3539349) is 4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-oxo-1H-quinoline-3-carbonitrile is N#Cc1c[nH]c2ccccc2c1=O.
What is the InChIKey of 4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is RBNLMAXLHADNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13).
What are the key properties of 4-oxo-1H-quinoline-3-carbonitrile?
4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3539349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).