[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate

C10H7FN4O3 — CID 2951755

IUPAC[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate
SMILESNC(=NOC(=O)c1ccccc1F)c1ncon1
InChIInChI=1S/C10H7FN4O3/c11-7-4-2-1-3-6(7)10(16)18-14-8(12)9-13-5-17-15-9/h1-5H,(H2,12,14)
InChIKeyPRNAVHQJJJVPGP-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.69
Rot. Bonds3

About [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate

[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate (PubChem CID 2951755) has the molecular formula C10H7FN4O3 and a molecular weight of 250.19 g/mol. Its IUPAC name is [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate.

Molecular Properties

Compound Name[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate
PubChem CID2951755
Molecular FormulaC10H7FN4O3
Molecular Weight250.19 g/mol
Exact Mass250.05
IUPAC Name[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate
SMILESNC(=NOC(=O)c1ccccc1F)c1ncon1
InChIInChI=1S/C10H7FN4O3/c11-7-4-2-1-3-6(7)10(16)18-14-8(12)9-13-5-17-15-9/h1-5H,(H2,12,14)
InChIKeyPRNAVHQJJJVPGP-UHFFFAOYSA-N
XLogP0.69
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
bromo 2-fluorobenzoate
CID 68843510
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
2-fluorobenzamide;dihydrochloride
CID 22563899
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
[[cyano-(4-methyl-1,3-thiazol-2-yl)methylidene]amino] 2-fluorobenzoate
CID 4730577
[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 2-fluorobenzoate
CID 51525250
(2-chloropyrimidin-4-yl) 2-fluorobenzoate
CID 154928170
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
3-fluoro-2-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 112612232
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
CID 2273282

Frequently Asked Questions

What is the IUPAC name of [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate?
The IUPAC name of [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate (CID 2951755) is [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate.
What is the SMILES notation for [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate?
The canonical SMILES for [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate is NC(=NOC(=O)c1ccccc1F)c1ncon1.
What is the InChIKey of [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate?
The InChIKey is PRNAVHQJJJVPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O3/c11-7-4-2-1-3-6(7)10(16)18-14-8(12)9-13-5-17-15-9/h1-5H,(H2,12,14).
What are the key properties of [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate?
[[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate has a molecular weight of 250.19 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(1,2,4-oxadiazol-3-yl)methylidene]amino] 2-fluorobenzoate is sourced from PubChem (CID 2951755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).