3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile

C9H9N3O — CID 14686422

IUPAC3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile
SMILESN#Cc1nc2c([nH]c1=O)CCCC2
InChIInChI=1S/C9H9N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H2,(H,12,13)
InChIKeyINPNEBUTEXPDSV-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.52
Rot. Bonds

About 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile

3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile (PubChem CID 14686422) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile
PubChem CID14686422
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile
SMILESN#Cc1nc2c([nH]c1=O)CCCC2
InChIInChI=1S/C9H9N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H2,(H,12,13)
InChIKeyINPNEBUTEXPDSV-UHFFFAOYSA-N
XLogP0.52
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-amine
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1,4,5,6-tetrahydrocyclopenta[d]imidazol-2-amine
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5-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 136742884
4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethanamine;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile?
The IUPAC name of 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile (CID 14686422) is 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile.
What is the SMILES notation for 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile?
The canonical SMILES for 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile is N#Cc1nc2c([nH]c1=O)CCCC2.
What is the InChIKey of 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile?
The InChIKey is INPNEBUTEXPDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c10-5-8-9(13)12-7-4-2-1-3-6(7)11-8/h1-4H2,(H,12,13).
What are the key properties of 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile?
3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile has a molecular weight of 175.19 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile is sourced from PubChem (CID 14686422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).