2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one

C17H15NO3 — CID 11087201

IUPAC2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
SMILESC=CC(C)(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-3-17(2,14-7-5-4-6-8-14)16(19)13-9-11-15(12-10-13)18(20)21/h3-12H,1H2,2H3
InChIKeyXRZRPOZFNNLHAT-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.92
Rot. Bonds5

About 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one

2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one (PubChem CID 11087201) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
PubChem CID11087201
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
SMILESC=CC(C)(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-3-17(2,14-7-5-4-6-8-14)16(19)13-9-11-15(12-10-13)18(20)21/h3-12H,1H2,2H3
InChIKeyXRZRPOZFNNLHAT-UHFFFAOYSA-N
XLogP3.92
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
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CID 174438488
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
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4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
4-nitrobenzoic acid;trimethylsilane
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1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
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carbamic acid;nitrobenzene
CID 66874578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one?
The IUPAC name of 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one (CID 11087201) is 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one.
What is the SMILES notation for 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one?
The canonical SMILES for 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one is C=CC(C)(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one?
The InChIKey is XRZRPOZFNNLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-3-17(2,14-7-5-4-6-8-14)16(19)13-9-11-15(12-10-13)18(20)21/h3-12H,1H2,2H3.
What are the key properties of 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one?
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one is sourced from PubChem (CID 11087201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).