3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid

C12H16N2O4 — CID 81065260

IUPAC3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NCC(C)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(5-12(15)16)7-13-11-6-10(14(17)18)4-3-9(11)2/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16)
InChIKeyGXLVBUVFQATYNC-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.43
Rot. Bonds6

About 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid

3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid (PubChem CID 81065260) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
PubChem CID81065260
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1NCC(C)CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(5-12(15)16)7-13-11-6-10(14(17)18)4-3-9(11)2/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16)
InChIKeyGXLVBUVFQATYNC-UHFFFAOYSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.43
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

N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid?
The IUPAC name of 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid (CID 81065260) is 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid is Cc1ccc([N+](=O)[O-])cc1NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid?
The InChIKey is GXLVBUVFQATYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(5-12(15)16)7-13-11-6-10(14(17)18)4-3-9(11)2/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid?
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid is sourced from PubChem (CID 81065260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).