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

C11H14N2O4 — CID 112648567

IUPAC4-(3-methyl-5-nitroanilino)butanoic acid
SMILESCc1cc(NCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8-5-9(7-10(6-8)13(16)17)12-4-2-3-11(14)15/h5-7,12H,2-4H2,1H3,(H,14,15)
InChIKeyMGIZUIFJUZMCMC-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.18
Rot. Bonds6

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

4-(3-methyl-5-nitroanilino)butanoic acid (PubChem CID 112648567) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3-methyl-5-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-5-nitroanilino)butanoic acid
PubChem CID112648567
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(3-methyl-5-nitroanilino)butanoic acid
SMILESCc1cc(NCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8-5-9(7-10(6-8)13(16)17)12-4-2-3-11(14)15/h5-7,12H,2-4H2,1H3,(H,14,15)
InChIKeyMGIZUIFJUZMCMC-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-(3-methyl-5-nitroanilino)butanamide
CID 115981412
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
5-(4-nitroanilino)pentanoic acid
CID 28972234
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitroanilino)butanoic acid?
The IUPAC name of 4-(3-methyl-5-nitroanilino)butanoic acid (CID 112648567) is 4-(3-methyl-5-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(3-methyl-5-nitroanilino)butanoic acid?
The canonical SMILES for 4-(3-methyl-5-nitroanilino)butanoic acid is Cc1cc(NCCCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methyl-5-nitroanilino)butanoic acid?
The InChIKey is MGIZUIFJUZMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8-5-9(7-10(6-8)13(16)17)12-4-2-3-11(14)15/h5-7,12H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3-methyl-5-nitroanilino)butanoic acid?
4-(3-methyl-5-nitroanilino)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-nitroanilino)butanoic acid is sourced from PubChem (CID 112648567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).