3-oxo-2H-quinoxaline-2-carbonitrile

C9H5N3O — CID 73176674

IUPAC3-oxo-2H-quinoxaline-2-carbonitrile
SMILESN#CC1N=c2ccccc2=NC1=O
InChIInChI=1S/C9H5N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4,8H
InChIKeyPPJRMKBOBMHORH-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.64
Rot. Bonds

About 3-oxo-2H-quinoxaline-2-carbonitrile

3-oxo-2H-quinoxaline-2-carbonitrile (PubChem CID 73176674) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-oxo-2H-quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name3-oxo-2H-quinoxaline-2-carbonitrile
PubChem CID73176674
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name3-oxo-2H-quinoxaline-2-carbonitrile
SMILESN#CC1N=c2ccccc2=NC1=O
InChIInChI=1S/C9H5N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4,8H
InChIKeyPPJRMKBOBMHORH-UHFFFAOYSA-N
XLogP-0.64
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2H-quinoxaline-2-carbonitrile?
The IUPAC name of 3-oxo-2H-quinoxaline-2-carbonitrile (CID 73176674) is 3-oxo-2H-quinoxaline-2-carbonitrile.
What is the SMILES notation for 3-oxo-2H-quinoxaline-2-carbonitrile?
The canonical SMILES for 3-oxo-2H-quinoxaline-2-carbonitrile is N#CC1N=c2ccccc2=NC1=O.
What is the InChIKey of 3-oxo-2H-quinoxaline-2-carbonitrile?
The InChIKey is PPJRMKBOBMHORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4,8H.
What are the key properties of 3-oxo-2H-quinoxaline-2-carbonitrile?
3-oxo-2H-quinoxaline-2-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of -0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2H-quinoxaline-2-carbonitrile is sourced from PubChem (CID 73176674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).