1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone

C16H15NO3 — CID 61078266

IUPAC1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H15NO3/c1-11-3-5-13(6-4-11)10-16(18)14-7-8-15(17(19)20)12(2)9-14/h3-9H,10H2,1-2H3
InChIKeyAOXIWBMSTVAVEZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.64
Rot. Bonds4

About 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone

1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone (PubChem CID 61078266) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
PubChem CID61078266
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H15NO3/c1-11-3-5-13(6-4-11)10-16(18)14-7-8-15(17(19)20)12(2)9-14/h3-9H,10H2,1-2H3
InChIKeyAOXIWBMSTVAVEZ-UHFFFAOYSA-N
XLogP3.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.64
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-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
2-(3-fluorophenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079352
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
2-nitro-5-(2-phenylacetyl)benzoic acid
CID 70152751
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone (CID 61078266) is 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone?
The InChIKey is AOXIWBMSTVAVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-3-5-13(6-4-11)10-16(18)14-7-8-15(17(19)20)12(2)9-14/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone?
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone has a molecular weight of 269.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 61078266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).