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

C13H16N2O6 — CID 122058481

IUPAC4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)cc1NCCCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-8-6-10(14-5-3-4-12(16)17)9(13(18)21-2)7-11(8)15(19)20/h6-7,14H,3-5H2,1-2H3,(H,16,17)
InChIKeySUVYCZITOAZDRJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.97
Rot. Bonds7

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

4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid (PubChem CID 122058481) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
PubChem CID122058481
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C)cc1NCCCC(=O)O
InChIInChI=1S/C13H16N2O6/c1-8-6-10(14-5-3-4-12(16)17)9(13(18)21-2)7-11(8)15(19)20/h6-7,14H,3-5H2,1-2H3,(H,16,17)
InChIKeySUVYCZITOAZDRJ-UHFFFAOYSA-N
XLogP1.97
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[4-(hydroxymethyl)-2-methoxy-5-nitroanilino]butanoic acid
CID 154627504
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
CID 67503490
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104757308
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid?
The IUPAC name of 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid (CID 122058481) is 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid?
The canonical SMILES for 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid is COC(=O)c1cc([N+](=O)[O-])c(C)cc1NCCCC(=O)O.
What is the InChIKey of 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid?
The InChIKey is SUVYCZITOAZDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8-6-10(14-5-3-4-12(16)17)9(13(18)21-2)7-11(8)15(19)20/h6-7,14H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid?
4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid is sourced from PubChem (CID 122058481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).