4-[carboxymethyl(nitroso)amino]benzoic acid

C9H8N2O5 — CID 71335763

IUPAC4-[carboxymethyl(nitroso)amino]benzoic acid
SMILESO=NN(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N2O5/c12-8(13)5-11(10-16)7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyPIWAJZMOMDNRTA-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.96
Rot. Bonds5

About 4-[carboxymethyl(nitroso)amino]benzoic acid

4-[carboxymethyl(nitroso)amino]benzoic acid (PubChem CID 71335763) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4-[carboxymethyl(nitroso)amino]benzoic acid.

Molecular Properties

Compound Name4-[carboxymethyl(nitroso)amino]benzoic acid
PubChem CID71335763
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name4-[carboxymethyl(nitroso)amino]benzoic acid
SMILESO=NN(CC(=O)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H8N2O5/c12-8(13)5-11(10-16)7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyPIWAJZMOMDNRTA-UHFFFAOYSA-N
XLogP0.96
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[carboxymethyl(nitroso)amino]phenyl]-N-nitrosoanilino]acetic acid
CID 13153693
4-[nitroso(propyl)amino]benzoic acid
CID 54533952
2-(3-acetyl-N-nitrosoanilino)acetic acid
CID 14984140
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
terephthalic acid
CID 160582437
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
propanoic acid;terephthalic acid
CID 158352815
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590

Frequently Asked Questions

What is the IUPAC name of 4-[carboxymethyl(nitroso)amino]benzoic acid?
The IUPAC name of 4-[carboxymethyl(nitroso)amino]benzoic acid (CID 71335763) is 4-[carboxymethyl(nitroso)amino]benzoic acid.
What is the SMILES notation for 4-[carboxymethyl(nitroso)amino]benzoic acid?
The canonical SMILES for 4-[carboxymethyl(nitroso)amino]benzoic acid is O=NN(CC(=O)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[carboxymethyl(nitroso)amino]benzoic acid?
The InChIKey is PIWAJZMOMDNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c12-8(13)5-11(10-16)7-3-1-6(2-4-7)9(14)15/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 4-[carboxymethyl(nitroso)amino]benzoic acid?
4-[carboxymethyl(nitroso)amino]benzoic acid has a molecular weight of 224.17 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl(nitroso)amino]benzoic acid is sourced from PubChem (CID 71335763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).