3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C12H13N3O3 — CID 11064725

IUPAC3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2N2CCCCC12
InChIInChI=1S/C12H13N3O3/c16-12-11-3-1-2-6-14(11)10-5-4-8(15(17)18)7-9(10)13-12/h4-5,7,11H,1-3,6H2,(H,13,16)
InChIKeyCDLRECHNSHGYDR-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.91
Rot. Bonds1

About 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 11064725) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID11064725
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2N2CCCCC12
InChIInChI=1S/C12H13N3O3/c16-12-11-3-1-2-6-14(11)10-5-4-8(15(17)18)7-9(10)13-12/h4-5,7,11H,1-3,6H2,(H,13,16)
InChIKeyCDLRECHNSHGYDR-UHFFFAOYSA-N
XLogP1.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 11064725) is 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is O=C1Nc2cc([N+](=O)[O-])ccc2N2CCCCC12.
What is the InChIKey of 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is CDLRECHNSHGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12-11-3-1-2-6-14(11)10-5-4-8(15(17)18)7-9(10)13-12/h4-5,7,11H,1-3,6H2,(H,13,16).
What are the key properties of 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 247.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 11064725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).