4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione

C16H12N2O4 — CID 71392557

IUPAC4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione
SMILESO=C(/C=N/c1cccc([N+](=O)[O-])c1)CC(=O)c1ccccc1
InChIInChI=1S/C16H12N2O4/c19-15(10-16(20)12-5-2-1-3-6-12)11-17-13-7-4-8-14(9-13)18(21)22/h1-9,11H,10H2/b17-11+
InChIKeyUHXUKQGHULHRBY-GZTJUZNOSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds6

About 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione

4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione (PubChem CID 71392557) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione
PubChem CID71392557
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione
SMILESO=C(/C=N/c1cccc([N+](=O)[O-])c1)CC(=O)c1ccccc1
InChIInChI=1S/C16H12N2O4/c19-15(10-16(20)12-5-2-1-3-6-12)11-17-13-7-4-8-14(9-13)18(21)22/h1-9,11H,10H2/b17-11+
InChIKeyUHXUKQGHULHRBY-GZTJUZNOSA-N
XLogP3.14
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
N-(3-nitrophenyl)-1-pyrrolidin-1-ylmethanimine
CID 523921
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
1,3-dinitrobenzene;methyl benzoate
CID 174443884
4-(3-nitrobenzoyl)benzoic acid
CID 803392
benzoic acid;3-nitrobenzaldehyde
CID 174639246
bis(3-nitrophenyl)diazene
CID 10858607
benzamide;3-nitrobenzoic acid
CID 139144379
3-[(2-methoxy-5-nitrophenyl)methylideneamino]benzoic acid
CID 690081

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione?
The IUPAC name of 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione (CID 71392557) is 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione.
What is the SMILES notation for 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione?
The canonical SMILES for 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione is O=C(/C=N/c1cccc([N+](=O)[O-])c1)CC(=O)c1ccccc1.
What is the InChIKey of 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione?
The InChIKey is UHXUKQGHULHRBY-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-15(10-16(20)12-5-2-1-3-6-12)11-17-13-7-4-8-14(9-13)18(21)22/h1-9,11H,10H2/b17-11+.
What are the key properties of 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione?
4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione has a molecular weight of 296.28 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)imino-1-phenylbutane-1,3-dione is sourced from PubChem (CID 71392557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).