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

C15H13NO3 — CID 61077720

IUPAC2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3/c1-11-2-4-12(5-3-11)10-15(17)13-6-8-14(9-7-13)16(18)19/h2-9H,10H2,1H3
InChIKeyJBEADQZJTNAMIO-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.33
Rot. Bonds4

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

2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone (PubChem CID 61077720) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
PubChem CID61077720
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13NO3/c1-11-2-4-12(5-3-11)10-15(17)13-6-8-14(9-7-13)16(18)19/h2-9H,10H2,1H3
InChIKeyJBEADQZJTNAMIO-UHFFFAOYSA-N
XLogP3.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.33
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-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 61056907
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
tris(4-methylphenyl)-[2-(4-nitrophenyl)-2-oxoethyl]phosphanium
CID 102031562
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
CID 107980624
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone (CID 61077720) is 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone is Cc1ccc(CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone?
The InChIKey is JBEADQZJTNAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-11-2-4-12(5-3-11)10-15(17)13-6-8-14(9-7-13)16(18)19/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone?
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone has a molecular weight of 255.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 61077720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).