3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid

C15H11FN2O4 — CID 72532902

IUPAC3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid
SMILESNC(=NOC(=O)c1ccccc1F)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11FN2O4/c16-12-7-2-1-6-11(12)15(21)22-18-13(17)9-4-3-5-10(8-9)14(19)20/h1-8H,(H2,17,18)(H,19,20)
InChIKeyVSKBIBFGOCAOME-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.00
Rot. Bonds4

About 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid

3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid (PubChem CID 72532902) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid.

Molecular Properties

Compound Name3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid
PubChem CID72532902
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid
SMILESNC(=NOC(=O)c1ccccc1F)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H11FN2O4/c16-12-7-2-1-6-11(12)15(21)22-18-13(17)9-4-3-5-10(8-9)14(19)20/h1-8H,(H2,17,18)(H,19,20)
InChIKeyVSKBIBFGOCAOME-UHFFFAOYSA-N
XLogP2.00
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid?
The IUPAC name of 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid (CID 72532902) is 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid.
What is the SMILES notation for 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid?
The canonical SMILES for 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid is NC(=NOC(=O)c1ccccc1F)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid?
The InChIKey is VSKBIBFGOCAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4/c16-12-7-2-1-6-11(12)15(21)22-18-13(17)9-4-3-5-10(8-9)14(19)20/h1-8H,(H2,17,18)(H,19,20).
What are the key properties of 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid?
3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid has a molecular weight of 302.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-(2-fluorobenzoyl)oxycarbamimidoyl]benzoic acid is sourced from PubChem (CID 72532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).