4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one

C23H19N5O6 — CID 12005126

IUPAC4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H19N5O6/c1-2-14-6-5-7-16(10-14)24-22-19(27(31)32)11-15(12-20(22)28(33)34)23(30)26-13-21(29)25-17-8-3-4-9-18(17)26/h3-12,24H,2,13H2,1H3,(H,25,29)
InChIKeyKATQEEQUEXSPBX-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.41
Rot. Bonds6

About 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one

4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 12005126) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID12005126
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H19N5O6/c1-2-14-6-5-7-16(10-14)24-22-19(27(31)32)11-15(12-20(22)28(33)34)23(30)26-13-21(29)25-17-8-3-4-9-18(17)26/h3-12,24H,2,13H2,1H3,(H,25,29)
InChIKeyKATQEEQUEXSPBX-UHFFFAOYSA-N
XLogP4.41
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one (CID 12005126) is 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one is CCc1cccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is KATQEEQUEXSPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c1-2-14-6-5-7-16(10-14)24-22-19(27(31)32)11-15(12-20(22)28(33)34)23(30)26-13-21(29)25-17-8-3-4-9-18(17)26/h3-12,24H,2,13H2,1H3,(H,25,29).
What are the key properties of 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one?
4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 461.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethylanilino)-3,5-dinitrobenzoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 12005126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).