methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate

C13H10FN3O2 — CID 90010921

IUPACmethyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)11-12(16-7-6-15-11)17-8-9-2-4-10(14)5-3-9/h2-8H,1H3/b17-8+
InChIKeyLWOCNQXIYHNFRP-CAOOACKPSA-N
MW259.24 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate

methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate (PubChem CID 90010921) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate
PubChem CID90010921
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H10FN3O2/c1-19-13(18)11-12(16-7-6-15-11)17-8-9-2-4-10(14)5-3-9/h2-8H,1H3/b17-8+
InChIKeyLWOCNQXIYHNFRP-CAOOACKPSA-N
XLogP2.15
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate (CID 90010921) is methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate is COC(=O)c1nccnc1/N=C/c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate?
The InChIKey is LWOCNQXIYHNFRP-CAOOACKPSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-19-13(18)11-12(16-7-6-15-11)17-8-9-2-4-10(14)5-3-9/h2-8H,1H3/b17-8+.
What are the key properties of methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate?
methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate has a molecular weight of 259.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methylideneamino]pyrazine-2-carboxylate is sourced from PubChem (CID 90010921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).