[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate

C13H10FN3O2 — CID 2877109

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
SMILESNC(=NOC(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C13H10FN3O2/c14-11-5-3-9(4-6-11)13(18)19-17-12(15)10-2-1-7-16-8-10/h1-8H,(H2,15,17)
InChIKeyVJLCNBBJJVGYIB-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.70
Rot. Bonds3

About [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate

[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate (PubChem CID 2877109) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
PubChem CID2877109
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
SMILESNC(=NOC(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C13H10FN3O2/c14-11-5-3-9(4-6-11)13(18)19-17-12(15)10-2-1-7-16-8-10/h1-8H,(H2,15,17)
InChIKeyVJLCNBBJJVGYIB-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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Related Compounds

[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
(4-fluorophenyl)-pyridin-3-ylmethanone
CID 762660
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
CID 2886927
N'-methoxypyridine-3-carboximidamide
CID 82467799
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-(difluoromethoxy)benzoate
CID 19291853
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 6264956

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate (CID 2877109) is [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate is NC(=NOC(=O)c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate?
The InChIKey is VJLCNBBJJVGYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-11-5-3-9(4-6-11)13(18)19-17-12(15)10-2-1-7-16-8-10/h1-8H,(H2,15,17).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate?
[[amino(pyridin-3-yl)methylidene]amino] 4-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 [[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate is sourced from PubChem (CID 2877109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).