2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione

C19H15N3O4 — CID 11739557

IUPAC2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)n1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15N3O4/c23-17(14-7-3-1-4-8-14)11-16(19(24)15-9-5-2-6-10-15)21-12-18(20-13-21)22(25)26/h1-10,12-13,16H,11H2
InChIKeyUFLGCPUEUXOMLD-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.49
Rot. Bonds7

About 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione

2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione (PubChem CID 11739557) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione
PubChem CID11739557
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)n1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15N3O4/c23-17(14-7-3-1-4-8-14)11-16(19(24)15-9-5-2-6-10-15)21-12-18(20-13-21)22(25)26/h1-10,12-13,16H,11H2
InChIKeyUFLGCPUEUXOMLD-UHFFFAOYSA-N
XLogP3.49
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
CID 20711237
7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid
CID 18994201
3-(4-nitroimidazol-1-yl)butan-2-one
CID 62023344
4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile
CID 62024277
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
CID 15163430
(2S)-1-[2-(4-nitroimidazol-1-yl)octanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
CID 67880533
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
1-(4-nitroimidazol-1-yl)ethyl pentanoate
CID 86232157
(3S)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propan-1-one
CID 102595151
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione (CID 11739557) is 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione is O=C(CC(C(=O)c1ccccc1)n1cnc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is UFLGCPUEUXOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c23-17(14-7-3-1-4-8-14)11-16(19(24)15-9-5-2-6-10-15)21-12-18(20-13-21)22(25)26/h1-10,12-13,16H,11H2.
What are the key properties of 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione?
2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 349.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 11739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).