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

C11H10N2O7 — CID 63651373

IUPAC2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O7/c14-9(15)5-12(6-10(16)17)11(18)7-2-1-3-8(4-7)13(19)20/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKeyWJGHYNQGKMIKKF-UHFFFAOYSA-N
MW282.21 g/mol
LogP0.21
Rot. Bonds6

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

2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid (PubChem CID 63651373) has the molecular formula C11H10N2O7 and a molecular weight of 282.21 g/mol. Its IUPAC name is 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
PubChem CID63651373
Molecular FormulaC11H10N2O7
Molecular Weight282.21 g/mol
Exact Mass282.05
IUPAC Name2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O7/c14-9(15)5-12(6-10(16)17)11(18)7-2-1-3-8(4-7)13(19)20/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKeyWJGHYNQGKMIKKF-UHFFFAOYSA-N
XLogP0.21
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 50.21
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

3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid (CID 63651373) is 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid?
The InChIKey is WJGHYNQGKMIKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O7/c14-9(15)5-12(6-10(16)17)11(18)7-2-1-3-8(4-7)13(19)20/h1-4H,5-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid?
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid has a molecular weight of 282.21 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 63651373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).