[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate

C13H10FN3O2 — CID 7377572

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1F)c1ccncc1
InChIInChI=1S/C13H10FN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17)
InChIKeyQSFZZHPOFXKGIN-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.70
Rot. Bonds3

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate (PubChem CID 7377572) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate
PubChem CID7377572
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1F)c1ccncc1
InChIInChI=1S/C13H10FN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17)
InChIKeyQSFZZHPOFXKGIN-UHFFFAOYSA-N
XLogP1.70
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate (CID 7377572) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate is N/C(=N\OC(=O)c1ccccc1F)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate?
The InChIKey is QSFZZHPOFXKGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17).
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate has a molecular weight of 259.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 7377572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).