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

C11H14N2O4 — CID 62912626

IUPAC2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NCC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-3-4-9(5-10(7)13(16)17)12-6-8(2)11(14)15/h3-5,8,12H,6H2,1-2H3,(H,14,15)
InChIKeySICWKXSYAFRZJQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.04
Rot. Bonds5

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

2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid (PubChem CID 62912626) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
PubChem CID62912626
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
SMILESCc1ccc(NCC(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-3-4-9(5-10(7)13(16)17)12-6-8(2)11(14)15/h3-5,8,12H,6H2,1-2H3,(H,14,15)
InChIKeySICWKXSYAFRZJQ-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.04
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'}

Analyze 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812
3-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid (CID 62912626) is 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid is Cc1ccc(NCC(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid?
The InChIKey is SICWKXSYAFRZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-3-4-9(5-10(7)13(16)17)12-6-8(2)11(14)15/h3-5,8,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid?
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid is sourced from PubChem (CID 62912626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).