(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone

C16H15NO3 — CID 886134

IUPAC(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H15NO3/c1-10-4-7-14(12(3)8-10)16(18)13-6-5-11(2)15(9-13)17(19)20/h4-9H,1-3H3
InChIKeyXPOGAUZSVMLMFE-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.75
Rot. Bonds3

About (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone

(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone (PubChem CID 886134) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
PubChem CID886134
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H15NO3/c1-10-4-7-14(12(3)8-10)16(18)13-6-5-11(2)15(9-13)17(19)20/h4-9H,1-3H3
InChIKeyXPOGAUZSVMLMFE-UHFFFAOYSA-N
XLogP3.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.75
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

bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(2,4-dimethylphenyl)-(4-methoxy-3-nitrophenyl)methanone
CID 91678423
1,4-dimethyl-2-nitrobenzene
CID 20849377
(2-chloro-5-fluorophenyl)-(4-methyl-3-nitrophenyl)methanone
CID 177201657
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
ethane;4-methyl-3-nitrobenzamide
CID 143806264
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
(4-bromo-3-methylphenyl)-(2,4-dimethylphenyl)methanone
CID 113396668
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone (CID 886134) is (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is XPOGAUZSVMLMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-4-7-14(12(3)8-10)16(18)13-6-5-11(2)15(9-13)17(19)20/h4-9H,1-3H3.
What are the key properties of (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone?
(2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 269.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 886134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).