3-methyl-2-[(3-nitroanilino)methyl]butanoic acid

C12H16N2O4 — CID 65226300

IUPAC3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
SMILESCC(C)C(CNc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)11(12(15)16)7-13-9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyMATUSUIFKQJGBR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.36
Rot. Bonds6

About 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid

3-methyl-2-[(3-nitroanilino)methyl]butanoic acid (PubChem CID 65226300) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
PubChem CID65226300
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
SMILESCC(C)C(CNc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)11(12(15)16)7-13-9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyMATUSUIFKQJGBR-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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

1-(3-nitroanilino)propan-2-ol
CID 43500225
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
1-(3-nitroanilino)propan-2-one
CID 141021170
1-N-(3-nitrophenyl)butane-1,2-diamine
CID 63730793
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
3-(3-nitroanilino)propanoic acid
CID 3428930
2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid (CID 65226300) is 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid is CC(C)C(CNc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid?
The InChIKey is MATUSUIFKQJGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)11(12(15)16)7-13-9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid?
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 65226300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).