2-(4,5-dimethyl-2-nitroanilino)butanoic acid

C12H16N2O4 — CID 113292604

IUPAC2-(4,5-dimethyl-2-nitroanilino)butanoic acid
SMILESCCC(Nc1cc(C)c(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-4-9(12(15)16)13-10-5-7(2)8(3)6-11(10)14(17)18/h5-6,9,13H,4H2,1-3H3,(H,15,16)
InChIKeyMICSSOIAPLPAJR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.49
Rot. Bonds5

About 2-(4,5-dimethyl-2-nitroanilino)butanoic acid

2-(4,5-dimethyl-2-nitroanilino)butanoic acid (PubChem CID 113292604) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-nitroanilino)butanoic acid
PubChem CID113292604
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(4,5-dimethyl-2-nitroanilino)butanoic acid
SMILESCCC(Nc1cc(C)c(C)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-4-9(12(15)16)13-10-5-7(2)8(3)6-11(10)14(17)18/h5-6,9,13H,4H2,1-3H3,(H,15,16)
InChIKeyMICSSOIAPLPAJR-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.49
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-(4,5-dimethyl-2-nitroanilino)butanoic 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

(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-nitroanilino)butanoic acid?
The IUPAC name of 2-(4,5-dimethyl-2-nitroanilino)butanoic acid (CID 113292604) is 2-(4,5-dimethyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 2-(4,5-dimethyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 2-(4,5-dimethyl-2-nitroanilino)butanoic acid is CCC(Nc1cc(C)c(C)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4,5-dimethyl-2-nitroanilino)butanoic acid?
The InChIKey is MICSSOIAPLPAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-9(12(15)16)13-10-5-7(2)8(3)6-11(10)14(17)18/h5-6,9,13H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-(4,5-dimethyl-2-nitroanilino)butanoic acid?
2-(4,5-dimethyl-2-nitroanilino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 113292604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).