1-(2,4,5-trimethyl-3-nitrophenyl)ethanone

C11H13NO3 — CID 14907163

IUPAC1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H13NO3/c1-6-5-10(9(4)13)8(3)11(7(6)2)12(14)15/h5H,1-4H3
InChIKeySJOPJKDJTYHTPG-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.72
Rot. Bonds2

About 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone

1-(2,4,5-trimethyl-3-nitrophenyl)ethanone (PubChem CID 14907163) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
PubChem CID14907163
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H13NO3/c1-6-5-10(9(4)13)8(3)11(7(6)2)12(14)15/h5H,1-4H3
InChIKeySJOPJKDJTYHTPG-UHFFFAOYSA-N
XLogP2.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.72
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-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
CID 53435343
2,4,5-trimethyl-3-nitroaniline
CID 826113
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-ethynyl-2,4,5-trimethyl-3-nitrobenzene
CID 71417559
1-(2-bromo-4-methyl-3-nitrophenyl)ethanone
CID 131168853
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
4-ethynyl-2,5-dimethyl-3-nitrobenzamide
CID 174758937
ethane;1-(2,3,5-trimethylphenyl)ethanone
CID 145375991

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone (CID 14907163) is 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone is CC(=O)c1cc(C)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone?
The InChIKey is SJOPJKDJTYHTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-6-5-10(9(4)13)8(3)11(7(6)2)12(14)15/h5H,1-4H3.
What are the key properties of 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone?
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone has a molecular weight of 207.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 14907163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).