1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one

C15H12ClNO3 — CID 101095215

IUPAC1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-13-8-6-12(7-9-13)15(18)14(10-17(19)20)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyZBDGXANYYCHNAC-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.58
Rot. Bonds5

About 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one

1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one (PubChem CID 101095215) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
PubChem CID101095215
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-13-8-6-12(7-9-13)15(18)14(10-17(19)20)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyZBDGXANYYCHNAC-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
(2S)-1-(4-chlorophenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6947664
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
3-(azepan-1-ium-1-yl)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 5037308
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-(4-chlorophenyl)-2-(nitromethyl)heptan-1-one
CID 86245212
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one (CID 101095215) is 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one is O=C(c1ccc(Cl)cc1)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one?
The InChIKey is ZBDGXANYYCHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-13-8-6-12(7-9-13)15(18)14(10-17(19)20)11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one?
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one has a molecular weight of 289.72 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one is sourced from PubChem (CID 101095215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).