phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone

C16H15NO3 — CID 157134053

IUPACphenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)c2ccccc2)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-10-9-14(11(2)12(3)15(10)17(19)20)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyRECLLVDZHCFHSL-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.75
Rot. Bonds3

About phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone

phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone (PubChem CID 157134053) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Namephenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
PubChem CID157134053
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namephenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)c2ccccc2)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H15NO3/c1-10-9-14(11(2)12(3)15(10)17(19)20)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyRECLLVDZHCFHSL-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

(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
dimethylcarbamic acid;(2,6-dimethyl-4-nitrophenyl)-phenylmethanone
CID 157499706
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
[5-(2,5-dimethylphenoxy)-2-nitrophenyl]-phenylmethanone
CID 5164239
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254

Frequently Asked Questions

What is the IUPAC name of phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone?
The IUPAC name of phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone (CID 157134053) is phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone.
What is the SMILES notation for phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone?
The canonical SMILES for phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone is Cc1cc(C(=O)c2ccccc2)c(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone?
The InChIKey is RECLLVDZHCFHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-9-14(11(2)12(3)15(10)17(19)20)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3.
What are the key properties of phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone?
phenyl-(2,3,5-trimethyl-4-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 phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone is sourced from PubChem (CID 157134053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).