2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one

C17H13N3O4 — CID 3922331

IUPAC2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
SMILESCc1ccc(C2OC3=C(Nc4ccc([N+](=O)[O-])cc4N3)C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-9-2-4-10(5-3-9)16-15(21)14-17(24-16)19-13-8-11(20(22)23)6-7-12(13)18-14/h2-8,16,18-19H,1H3
InChIKeySCWKUQMBLCXKCB-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.25
Rot. Bonds2

About 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one

2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one (PubChem CID 3922331) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
PubChem CID3922331
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
SMILESCc1ccc(C2OC3=C(Nc4ccc([N+](=O)[O-])cc4N3)C2=O)cc1
InChIInChI=1S/C17H13N3O4/c1-9-2-4-10(5-3-9)16-15(21)14-17(24-16)19-13-8-11(20(22)23)6-7-12(13)18-14/h2-8,16,18-19H,1H3
InChIKeySCWKUQMBLCXKCB-UHFFFAOYSA-N
XLogP3.25
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The IUPAC name of 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one (CID 3922331) is 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The canonical SMILES for 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one is Cc1ccc(C2OC3=C(Nc4ccc([N+](=O)[O-])cc4N3)C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The InChIKey is SCWKUQMBLCXKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-9-2-4-10(5-3-9)16-15(21)14-17(24-16)19-13-8-11(20(22)23)6-7-12(13)18-14/h2-8,16,18-19H,1H3.
What are the key properties of 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one has a molecular weight of 323.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one is sourced from PubChem (CID 3922331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).