2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid

C10H9FN2O3 — CID 123815461

IUPAC2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid
SMILESCC(=O)/N=C(\N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C10H9FN2O3/c1-5(14)13-9(12)8-6(10(15)16)3-2-4-7(8)11/h2-4H,1H3,(H,15,16)(H2,12,13,14)
InChIKeyMHZSYLXBVDQKGA-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.78
Rot. Bonds2

About 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid

2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid (PubChem CID 123815461) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid
PubChem CID123815461
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid
SMILESCC(=O)/N=C(\N)c1c(F)cccc1C(=O)O
InChIInChI=1S/C10H9FN2O3/c1-5(14)13-9(12)8-6(10(15)16)3-2-4-7(8)11/h2-4H,1H3,(H,15,16)(H2,12,13,14)
InChIKeyMHZSYLXBVDQKGA-UHFFFAOYSA-N
XLogP0.78
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid?
The IUPAC name of 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid (CID 123815461) is 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid is CC(=O)/N=C(\N)c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid?
The InChIKey is MHZSYLXBVDQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3/c1-5(14)13-9(12)8-6(10(15)16)3-2-4-7(8)11/h2-4H,1H3,(H,15,16)(H2,12,13,14).
What are the key properties of 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid?
2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid has a molecular weight of 224.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-acetylcarbamimidoyl)-3-fluorobenzoic acid is sourced from PubChem (CID 123815461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).