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

Name: 3-oxo-2H-quinoxaline-2-carbonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₅N₃O — CID 73176674

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-oxo-2H-quinoxaline-2-carbonitrile
PubChem CID	73176674
Molecular Formula	C₉H₅N₃O
Molecular Weight	171.16 g/mol
Exact Mass	171.04
IUPAC Name	3-oxo-2H-quinoxaline-2-carbonitrile
SMILES	N#CC1N=c2ccccc2=NC1=O
InChI	InChI=1S/C9H5N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4,8H
InChIKey	PPJRMKBOBMHORH-UHFFFAOYSA-N
XLogP	-0.64
TPSA	65.58 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	171.16
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 73176674 — identifiers, structure, computed properties (public domain)

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