2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one

C14H19NO4 — CID 82064102

IUPAC2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
SMILESCC(C)COc1ccc(C(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)8-19-13-6-5-11(14(16)10(3)4)7-12(13)15(17)18/h5-7,9-10H,8H2,1-4H3
InChIKeyCDOUJSNCVWTXOI-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.47
Rot. Bonds6

About 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one

2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one (PubChem CID 82064102) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
PubChem CID82064102
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
SMILESCC(C)COc1ccc(C(=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)8-19-13-6-5-11(14(16)10(3)4)7-12(13)15(17)18/h5-7,9-10H,8H2,1-4H3
InChIKeyCDOUJSNCVWTXOI-UHFFFAOYSA-N
XLogP3.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
CID 82152175
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-nitrophenyl]ethanone
CID 109415740
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one (CID 82064102) is 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one is CC(C)COc1ccc(C(=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one?
The InChIKey is CDOUJSNCVWTXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)8-19-13-6-5-11(14(16)10(3)4)7-12(13)15(17)18/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one?
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one has a molecular weight of 265.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one is sourced from PubChem (CID 82064102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).