2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid

C11H9ClN2O7 — CID 63651342

IUPAC2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O7/c12-8-3-6(14(20)21)1-2-7(8)11(19)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAVMQLOVFCGJTPG-UHFFFAOYSA-N
MW316.65 g/mol
LogP0.86
Rot. Bonds6

About 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid

2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid (PubChem CID 63651342) has the molecular formula C11H9ClN2O7 and a molecular weight of 316.65 g/mol. Its IUPAC name is 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
PubChem CID63651342
Molecular FormulaC11H9ClN2O7
Molecular Weight316.65 g/mol
Exact Mass316.01
IUPAC Name2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN2O7/c12-8-3-6(14(20)21)1-2-7(8)11(19)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyAVMQLOVFCGJTPG-UHFFFAOYSA-N
XLogP0.86
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 50.86
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-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid (CID 63651342) is 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid?
The InChIKey is AVMQLOVFCGJTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O7/c12-8-3-6(14(20)21)1-2-7(8)11(19)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid?
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid has a molecular weight of 316.65 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 63651342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).