2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid

C8H8N2O3 — CID 83386002

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
SMILESN/C(=N\O)c1ccccc1C(=O)O
InChIInChI=1S/C8H8N2O3/c9-7(10-13)5-3-1-2-4-6(5)8(11)12/h1-4,13H,(H2,9,10)(H,11,12)
InChIKeyADABLPLLJHXDJT-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.48
Rot. Bonds2

About 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid

2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid (PubChem CID 83386002) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
PubChem CID83386002
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
SMILESN/C(=N\O)c1ccccc1C(=O)O
InChIInChI=1S/C8H8N2O3/c9-7(10-13)5-3-1-2-4-6(5)8(11)12/h1-4,13H,(H2,9,10)(H,11,12)
InChIKeyADABLPLLJHXDJT-UHFFFAOYSA-N
XLogP0.48
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid (CID 83386002) is 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid is N/C(=N\O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The InChIKey is ADABLPLLJHXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-7(10-13)5-3-1-2-4-6(5)8(11)12/h1-4,13H,(H2,9,10)(H,11,12).
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid is sourced from PubChem (CID 83386002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).