3-anilino-1-(2-nitrophenyl)but-2-en-1-one

C16H14N2O3 — CID 75609464

IUPAC3-anilino-1-(2-nitrophenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C16H14N2O3/c1-12(17-13-7-3-2-4-8-13)11-16(19)14-9-5-6-10-15(14)18(20)21/h2-11,17H,1H3
InChIKeyFRGYVISPVGUDQU-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.79
Rot. Bonds5

About 3-anilino-1-(2-nitrophenyl)but-2-en-1-one

3-anilino-1-(2-nitrophenyl)but-2-en-1-one (PubChem CID 75609464) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-anilino-1-(2-nitrophenyl)but-2-en-1-one.

Molecular Properties

Compound Name3-anilino-1-(2-nitrophenyl)but-2-en-1-one
PubChem CID75609464
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-anilino-1-(2-nitrophenyl)but-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C16H14N2O3/c1-12(17-13-7-3-2-4-8-13)11-16(19)14-9-5-6-10-15(14)18(20)21/h2-11,17H,1H3
InChIKeyFRGYVISPVGUDQU-UHFFFAOYSA-N
XLogP3.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-anilino-1-(2-nitrophenyl)but-2-en-1-one 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

2-nitro-N'-(4-oxo-4-phenylbut-2-en-2-yl)benzohydrazide
CID 4213770
(E)-3-anilinobut-2-enoic acid
CID 89350388
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
2,3-dinitro-N-phenylbenzamide
CID 18931494
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
3-deuterio-2-nitro-N-phenylbenzamide
CID 175816152
[(E)-4-(2-nitrophenyl)-4-oxobut-2-en-2-yl] 4-methylbenzoate
CID 170059422
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-(2-nitrophenyl)but-2-en-1-one?
The IUPAC name of 3-anilino-1-(2-nitrophenyl)but-2-en-1-one (CID 75609464) is 3-anilino-1-(2-nitrophenyl)but-2-en-1-one.
What is the SMILES notation for 3-anilino-1-(2-nitrophenyl)but-2-en-1-one?
The canonical SMILES for 3-anilino-1-(2-nitrophenyl)but-2-en-1-one is CC(=CC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of 3-anilino-1-(2-nitrophenyl)but-2-en-1-one?
The InChIKey is FRGYVISPVGUDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-12(17-13-7-3-2-4-8-13)11-16(19)14-9-5-6-10-15(14)18(20)21/h2-11,17H,1H3.
What are the key properties of 3-anilino-1-(2-nitrophenyl)but-2-en-1-one?
3-anilino-1-(2-nitrophenyl)but-2-en-1-one has a molecular weight of 282.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-(2-nitrophenyl)but-2-en-1-one is sourced from PubChem (CID 75609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).