3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate

C25H19N4O6- — CID 135720612

IUPAC3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate
SMILESCc1ccc([N+](=O)[O-])cc1NC(O)=C([O-])Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C25H20N4O6/c1-14-7-9-17(29(34)35)12-19(14)27-25(33)22(30)13-21-24(32)28-20-11-16(8-10-18(20)26-21)23(31)15-5-3-2-4-6-15/h2-12,27,30,33H,13H2,1H3,(H,28,32)/p-1
InChIKeyIHMVHKSNLSSYPN-UHFFFAOYSA-M
MW471.45 g/mol
LogP3.11
Rot. Bonds7

About 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate

3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate (PubChem CID 135720612) has the molecular formula C25H19N4O6- and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate.

Molecular Properties

Compound Name3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate
PubChem CID135720612
Molecular FormulaC25H19N4O6-
Molecular Weight471.45 g/mol
Exact Mass471.13
IUPAC Name3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate
SMILESCc1ccc([N+](=O)[O-])cc1NC(O)=C([O-])Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C25H20N4O6/c1-14-7-9-17(29(34)35)12-19(14)27-25(33)22(30)13-21-24(32)28-20-11-16(8-10-18(20)26-21)23(31)15-5-3-2-4-6-15/h2-12,27,30,33H,13H2,1H3,(H,28,32)/p-1
InChIKeyIHMVHKSNLSSYPN-UHFFFAOYSA-M
XLogP3.11
TPSA161.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-oxopropanoyl]amino]-N-hydroxy-5-methoxybenzeneamine oxide
CID 21142426
N-(3-nitrophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)acetamide
CID 10314160
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 6334808
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
[4-(2-methyl-4-nitroanilino)phenyl]-phenylmethanone
CID 18358129
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate?
The IUPAC name of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate (CID 135720612) is 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate.
What is the SMILES notation for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate?
The canonical SMILES for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate is Cc1ccc([N+](=O)[O-])cc1NC(O)=C([O-])Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O.
What is the InChIKey of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate?
The InChIKey is IHMVHKSNLSSYPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20N4O6/c1-14-7-9-17(29(34)35)12-19(14)27-25(33)22(30)13-21-24(32)28-20-11-16(8-10-18(20)26-21)23(31)15-5-3-2-4-6-15/h2-12,27,30,33H,13H2,1H3,(H,28,32)/p-1.
What are the key properties of 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate?
3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate has a molecular weight of 471.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-1-(2-methyl-5-nitroanilino)prop-1-en-2-olate is sourced from PubChem (CID 135720612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).