2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid

C11H14N2O4 — CID 55131899

IUPAC2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NC(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-4-5-8(6-9(7)13(16)17)12-11(2,3)10(14)15/h4-6,12H,1-3H3,(H,14,15)
InChIKeyREJUVLBPVCERIK-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.18
Rot. Bonds4

About 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid

2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid (PubChem CID 55131899) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
PubChem CID55131899
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NC(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-4-5-8(6-9(7)13(16)17)12-11(2,3)10(14)15/h4-6,12H,1-3H3,(H,14,15)
InChIKeyREJUVLBPVCERIK-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
2-cyclopropyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 64668874
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
2-(4-chlorophenyl)-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 60528308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The IUPAC name of 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid (CID 55131899) is 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The canonical SMILES for 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid is Cc1ccc(NC(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid?
The InChIKey is REJUVLBPVCERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-4-5-8(6-9(7)13(16)17)12-11(2,3)10(14)15/h4-6,12H,1-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid?
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid is sourced from PubChem (CID 55131899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).