2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid

C12H12N2O7 — CID 63646247

IUPAC2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-7-8(3-2-4-9(7)14(20)21)12(19)13(5-10(15)16)6-11(17)18/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLANPDKIFRFALON-UHFFFAOYSA-N
MW296.24 g/mol
LogP0.51
Rot. Bonds6

About 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid

2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid (PubChem CID 63646247) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
PubChem CID63646247
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O7/c1-7-8(3-2-4-9(7)14(20)21)12(19)13(5-10(15)16)6-11(17)18/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLANPDKIFRFALON-UHFFFAOYSA-N
XLogP0.51
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 79264889
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid (CID 63646247) is 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)CC(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The InChIKey is LANPDKIFRFALON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7/c1-7-8(3-2-4-9(7)14(20)21)12(19)13(5-10(15)16)6-11(17)18/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid has a molecular weight of 296.24 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 63646247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).