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

C12H16N2O4 — CID 80539401

IUPAC2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
SMILESCc1c(NCCC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-8(12(15)16)6-7-13-10-4-3-5-11(9(10)2)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyFWGJPPHHEAHILI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.43
Rot. Bonds6

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

2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid (PubChem CID 80539401) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
PubChem CID80539401
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
SMILESCc1c(NCCC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-8(12(15)16)6-7-13-10-4-3-5-11(9(10)2)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyFWGJPPHHEAHILI-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

2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
2-methyl-3-nitro-N-octylaniline
CID 43719582
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid?
The IUPAC name of 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid (CID 80539401) is 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid is Cc1c(NCCC(C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid?
The InChIKey is FWGJPPHHEAHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(12(15)16)6-7-13-10-4-3-5-11(9(10)2)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid?
2-methyl-4-(2-methyl-3-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 2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid is sourced from PubChem (CID 80539401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).