6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile

C13H13N3O — CID 45272442

IUPAC6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile
SMILESN#Cc1ccc2c(c1)N1CCCCC1C(=O)N2
InChIInChI=1S/C13H13N3O/c14-8-9-4-5-10-12(7-9)16-6-2-1-3-11(16)13(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)
InChIKeyZPVHXKODTCBGCF-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.87
Rot. Bonds

About 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile

6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile (PubChem CID 45272442) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile
PubChem CID45272442
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile
SMILESN#Cc1ccc2c(c1)N1CCCCC1C(=O)N2
InChIInChI=1S/C13H13N3O/c14-8-9-4-5-10-12(7-9)16-6-2-1-3-11(16)13(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)
InChIKeyZPVHXKODTCBGCF-UHFFFAOYSA-N
XLogP1.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile?
The IUPAC name of 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile (CID 45272442) is 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile.
What is the SMILES notation for 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile?
The canonical SMILES for 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile is N#Cc1ccc2c(c1)N1CCCCC1C(=O)N2.
What is the InChIKey of 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile?
The InChIKey is ZPVHXKODTCBGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-9-4-5-10-12(7-9)16-6-2-1-3-11(16)13(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17).
What are the key properties of 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile?
6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-2-carbonitrile is sourced from PubChem (CID 45272442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).