7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C11H11N3O3 — CID 10911449

IUPAC7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2N2CCCC12
InChIInChI=1S/C11H11N3O3/c15-11-10-2-1-5-13(10)9-4-3-7(14(16)17)6-8(9)12-11/h3-4,6,10H,1-2,5H2,(H,12,15)
InChIKeyLXCDUUMVADOAFC-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.52
Rot. Bonds1

About 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 10911449) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID10911449
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc([N+](=O)[O-])ccc2N2CCCC12
InChIInChI=1S/C11H11N3O3/c15-11-10-2-1-5-13(10)9-4-3-7(14(16)17)6-8(9)12-11/h3-4,6,10H,1-2,5H2,(H,12,15)
InChIKeyLXCDUUMVADOAFC-UHFFFAOYSA-N
XLogP1.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.52
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 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 10911449) is 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is O=C1Nc2cc([N+](=O)[O-])ccc2N2CCCC12.
What is the InChIKey of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is LXCDUUMVADOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-11-10-2-1-5-13(10)9-4-3-7(14(16)17)6-8(9)12-11/h3-4,6,10H,1-2,5H2,(H,12,15).
What are the key properties of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 233.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 10911449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).