1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone

C24H18N6O6 — CID 118951748

IUPAC1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H18N6O6/c1-13(31)15-6-8-17(9-7-15)25-23-24(26-18-5-3-4-16(10-18)14(2)32)28-20-12-22(30(35)36)21(29(33)34)11-19(20)27-23/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyFJVCJKGNYFOADJ-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.34
Rot. Bonds8

About 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone

1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone (PubChem CID 118951748) has the molecular formula C24H18N6O6 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone
PubChem CID118951748
Molecular FormulaC24H18N6O6
Molecular Weight486.44 g/mol
Exact Mass486.13
IUPAC Name1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H18N6O6/c1-13(31)15-6-8-17(9-7-15)25-23-24(26-18-5-3-4-16(10-18)14(2)32)28-20-12-22(30(35)36)21(29(33)34)11-19(20)27-23/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyFJVCJKGNYFOADJ-UHFFFAOYSA-N
XLogP5.34
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone (CID 118951748) is 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone?
The InChIKey is FJVCJKGNYFOADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O6/c1-13(31)15-6-8-17(9-7-15)25-23-24(26-18-5-3-4-16(10-18)14(2)32)28-20-12-22(30(35)36)21(29(33)34)11-19(20)27-23/h3-12H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone?
1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone has a molecular weight of 486.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(3-acetylanilino)-6,7-dinitroquinoxalin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 118951748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).