4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid

C13H16N2O5 — CID 43235387

IUPAC4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
SMILESCc1c(C(=O)N(C)CCCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-10(5-3-6-11(9)15(19)20)13(18)14(2)8-4-7-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyDORQDTWHXAWUMK-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.84
Rot. Bonds6

About 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid

4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid (PubChem CID 43235387) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
PubChem CID43235387
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
SMILESCc1c(C(=O)N(C)CCCC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-9-10(5-3-6-11(9)15(19)20)13(18)14(2)8-4-7-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyDORQDTWHXAWUMK-UHFFFAOYSA-N
XLogP1.84
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
CID 60549883
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 79264889
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
2-bromo-N-methyl-3-nitro-N-pentylbenzamide
CID 113367089
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid (CID 43235387) is 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid is Cc1c(C(=O)N(C)CCCC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is DORQDTWHXAWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9-10(5-3-6-11(9)15(19)20)13(18)14(2)8-4-7-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid?
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 43235387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).