1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone

C16H15NO3 — CID 61055483

IUPAC1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H15NO3/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyCDNGIYSEIYKCHC-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.64
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone

1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone (PubChem CID 61055483) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
PubChem CID61055483
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H15NO3/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17(19)20/h3-9H,10H2,1-2H3
InChIKeyCDNGIYSEIYKCHC-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

2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 61056070
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 62504743
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
1-(3-methyl-4-nitrophenyl)-2-(3-methylphenyl)ethanone
CID 62389970
1-(5-methylfuran-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055874
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone (CID 61055483) is 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone is Cc1ccc(C(=O)Cc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone?
The InChIKey is CDNGIYSEIYKCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone?
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)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-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 61055483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).