2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid

C11H12N2O6 — CID 115729869

IUPAC2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
SMILESCOc1cc(C(=O)N(C)CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-12(6-10(14)15)11(16)7-3-4-8(13(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyREBRJWHWEXMCGI-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.76
Rot. Bonds5

About 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid

2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid (PubChem CID 115729869) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
PubChem CID115729869
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
SMILESCOc1cc(C(=O)N(C)CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-12(6-10(14)15)11(16)7-3-4-8(13(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyREBRJWHWEXMCGI-UHFFFAOYSA-N
XLogP0.76
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic 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

3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetic acid
CID 110465928
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
2-[[3-(difluoromethoxy)-4-methoxybenzoyl]-methylamino]acetic acid
CID 119171808

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid (CID 115729869) is 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid is COc1cc(C(=O)N(C)CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid?
The InChIKey is REBRJWHWEXMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-12(6-10(14)15)11(16)7-3-4-8(13(17)18)9(5-7)19-2/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid?
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid has a molecular weight of 268.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid is sourced from PubChem (CID 115729869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).