6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one

C8H6N4O3 — CID 163552280

IUPAC6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2N2NC12
InChIInChI=1S/C8H6N4O3/c13-8-7-10-11(7)6-3-4(12(14)15)1-2-5(6)9-8/h1-3,7,10H,(H,9,13)
InChIKeyFKBSQINRVHIAMQ-UHFFFAOYSA-N
MW206.16 g/mol
LogP0.20
Rot. Bonds1

About 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one

6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one (PubChem CID 163552280) has the molecular formula C8H6N4O3 and a molecular weight of 206.16 g/mol. Its IUPAC name is 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one.

Molecular Properties

Compound Name6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one
PubChem CID163552280
Molecular FormulaC8H6N4O3
Molecular Weight206.16 g/mol
Exact Mass206.04
IUPAC Name6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2N2NC12
InChIInChI=1S/C8H6N4O3/c13-8-7-10-11(7)6-3-4(12(14)15)1-2-5(6)9-8/h1-3,7,10H,(H,9,13)
InChIKeyFKBSQINRVHIAMQ-UHFFFAOYSA-N
XLogP0.20
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
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CID 98069171
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one?
The IUPAC name of 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one (CID 163552280) is 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one.
What is the SMILES notation for 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one?
The canonical SMILES for 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2N2NC12.
What is the InChIKey of 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one?
The InChIKey is FKBSQINRVHIAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3/c13-8-7-10-11(7)6-3-4(12(14)15)1-2-5(6)9-8/h1-3,7,10H,(H,9,13).
What are the key properties of 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one?
6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one has a molecular weight of 206.16 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one is sourced from PubChem (CID 163552280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).