2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone

C17H17NO3 — CID 61056907

IUPAC2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H17NO3/c1-11-8-12(2)17(13(3)9-11)16(19)10-14-4-6-15(7-5-14)18(20)21/h4-9H,10H2,1-3H3
InChIKeyJXPGKUDRTZTESR-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone

2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 61056907) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID61056907
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H17NO3/c1-11-8-12(2)17(13(3)9-11)16(19)10-14-4-6-15(7-5-14)18(20)21/h4-9H,10H2,1-3H3
InChIKeyJXPGKUDRTZTESR-UHFFFAOYSA-N
XLogP3.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.95
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'}

Analyze 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone 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-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(4-nitrophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26714074
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987
potassium 2-(4-nitrophenyl)acetate
CID 15261201
1-(3-chloro-4-methylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
CID 103402199
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
1-(3,5-dibromophenyl)-2-(4-nitrophenyl)ethanone
CID 107980624
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone (CID 61056907) is 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is JXPGKUDRTZTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-8-12(2)17(13(3)9-11)16(19)10-14-4-6-15(7-5-14)18(20)21/h4-9H,10H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 283.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 61056907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).