2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid

C12H15NO4 — CID 67439679

IUPAC2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
SMILESCCC(C)(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15NO4/c1-4-12(3,11(14)15)9-5-6-10(13(16)17)8(2)7-9/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyPXMNYABNZYJTED-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.66
Rot. Bonds4

About 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid

2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid (PubChem CID 67439679) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
PubChem CID67439679
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid
SMILESCCC(C)(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15NO4/c1-4-12(3,11(14)15)9-5-6-10(13(16)17)8(2)7-9/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyPXMNYABNZYJTED-UHFFFAOYSA-N
XLogP2.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
2-(4-aminophenyl)-2-methylbutanoic acid
CID 67863083
2-hydroxy-2-methyl-3-[(3-methyl-4-nitrophenyl)sulfonylamino]propanoic acid
CID 122071427
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
2-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 122107399
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid (CID 67439679) is 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid is CCC(C)(C(=O)O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid?
The InChIKey is PXMNYABNZYJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-12(3,11(14)15)9-5-6-10(13(16)17)8(2)7-9/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid?
2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-4-nitrophenyl)butanoic acid is sourced from PubChem (CID 67439679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).