4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile

C12H11N3O — CID 3427544

IUPAC4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C12H11N3O/c13-7-8-3-4-10-9(6-8)14-12(16)11-2-1-5-15(10)11/h3-4,6,11H,1-2,5H2,(H,14,16)
InChIKeyXHSZJQLCGQWYPQ-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.48
Rot. Bonds

About 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile

4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile (PubChem CID 3427544) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile
PubChem CID3427544
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C12H11N3O/c13-7-8-3-4-10-9(6-8)14-12(16)11-2-1-5-15(10)11/h3-4,6,11H,1-2,5H2,(H,14,16)
InChIKeyXHSZJQLCGQWYPQ-UHFFFAOYSA-N
XLogP1.48
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The IUPAC name of 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile (CID 3427544) is 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile is N#Cc1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The InChIKey is XHSZJQLCGQWYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-8-3-4-10-9(6-8)14-12(16)11-2-1-5-15(10)11/h3-4,6,11H,1-2,5H2,(H,14,16).
What are the key properties of 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile?
4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 3427544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).