4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile

C12H13N3O — CID 62876473

IUPAC4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C12H13N3O/c13-7-3-4-8-15-11-6-2-1-5-10(11)14-9-12(15)16/h1-2,5-6,14H,3-4,8-9H2
InChIKeyVNGQCYVVBOTLMX-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.75
Rot. Bonds3

About 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile

4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile (PubChem CID 62876473) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
PubChem CID62876473
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
SMILESN#CCCCN1C(=O)CNc2ccccc21
InChIInChI=1S/C12H13N3O/c13-7-3-4-8-15-11-6-2-1-5-10(11)14-9-12(15)16/h1-2,5-6,14H,3-4,8-9H2
InChIKeyVNGQCYVVBOTLMX-UHFFFAOYSA-N
XLogP1.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-but-3-ynyl-3,4-dihydroquinoxalin-2-one
CID 63643833
2,2-dimethyl-6-(2-oxo-3,4-dihydroquinoxalin-1-yl)hexanenitrile
CID 106713828
2-[2-(2-oxo-3,4-dihydroquinoxalin-1-yl)ethyl]isoindole-1,3-dione
CID 94763938
2-[(2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 62875457
1-(2-piperazin-1-ylethyl)-3,4-dihydroquinoxalin-2-one
CID 117030577
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,4-dihydroquinoxalin-2-one
CID 104566166
1-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 114531269
1-(2-methylprop-2-enyl)-3,4-dihydroquinoxalin-2-one
CID 82156911
4-butyl-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
CID 117007007
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
CID 115311358

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile?
The IUPAC name of 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile (CID 62876473) is 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile?
The canonical SMILES for 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile is N#CCCCN1C(=O)CNc2ccccc21.
What is the InChIKey of 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile?
The InChIKey is VNGQCYVVBOTLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-7-3-4-8-15-11-6-2-1-5-10(11)14-9-12(15)16/h1-2,5-6,14H,3-4,8-9H2.
What are the key properties of 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile?
4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile has a molecular weight of 215.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile is sourced from PubChem (CID 62876473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).