2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid

C12H14N2O7 — CID 43234989

IUPAC2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
SMILESCOc1cc(C(=O)N(C)CC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H14N2O7/c1-13(6-11(15)16)12(17)7-4-9(20-2)10(21-3)5-8(7)14(18)19/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyYZXKTXLHBCOCBZ-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.77
Rot. Bonds6

About 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid

2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid (PubChem CID 43234989) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
PubChem CID43234989
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
SMILESCOc1cc(C(=O)N(C)CC(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H14N2O7/c1-13(6-11(15)16)12(17)7-4-9(20-2)10(21-3)5-8(7)14(18)19/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyYZXKTXLHBCOCBZ-UHFFFAOYSA-N
XLogP0.77
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4,5-dimethoxy-2-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

2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
2-[(2-fluoro-4,5-dimethoxybenzoyl)-methylamino]acetic acid
CID 119346216
2-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 56509182
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid (CID 43234989) is 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid is COc1cc(C(=O)N(C)CC(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The InChIKey is YZXKTXLHBCOCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-13(6-11(15)16)12(17)7-4-9(20-2)10(21-3)5-8(7)14(18)19/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid?
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid has a molecular weight of 298.25 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid is sourced from PubChem (CID 43234989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).