[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium

C14H14F2N3O2+ — CID 142466607

IUPAC[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium
SMILES[H]/N=C(\C)c1c([NH2+]C)[nH]c(-c2ccc(F)c(F)c2)c(O)c1=O
InChIInChI=1S/C14H13F2N3O2/c1-6(17)10-12(20)13(21)11(19-14(10)18-2)7-3-4-8(15)9(16)5-7/h3-5,17,21H,1-2H3,(H2,18,19,20)/p+1/b17-6+
InChIKeyWWJJBKJDXRWTJR-UBKPWBPPSA-O
MW294.28 g/mol
LogP1.24
Rot. Bonds3

About [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium

[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium (PubChem CID 142466607) has the molecular formula C14H14F2N3O2+ and a molecular weight of 294.28 g/mol. Its IUPAC name is [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium.

Molecular Properties

Compound Name[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium
PubChem CID142466607
Molecular FormulaC14H14F2N3O2+
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium
SMILES[H]/N=C(\C)c1c([NH2+]C)[nH]c(-c2ccc(F)c(F)c2)c(O)c1=O
InChIInChI=1S/C14H13F2N3O2/c1-6(17)10-12(20)13(21)11(19-14(10)18-2)7-3-4-8(15)9(16)5-7/h3-5,17,21H,1-2H3,(H2,18,19,20)/p+1/b17-6+
InChIKeyWWJJBKJDXRWTJR-UBKPWBPPSA-O
XLogP1.24
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium?
The IUPAC name of [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium (CID 142466607) is [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium.
What is the SMILES notation for [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium?
The canonical SMILES for [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium is [H]/N=C(\C)c1c([NH2+]C)[nH]c(-c2ccc(F)c(F)c2)c(O)c1=O.
What is the InChIKey of [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium?
The InChIKey is WWJJBKJDXRWTJR-UBKPWBPPSA-O. The full InChI is InChI=1S/C14H13F2N3O2/c1-6(17)10-12(20)13(21)11(19-14(10)18-2)7-3-4-8(15)9(16)5-7/h3-5,17,21H,1-2H3,(H2,18,19,20)/p+1/b17-6+.
What are the key properties of [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium?
[6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium has a molecular weight of 294.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-difluorophenyl)-3-ethanimidoyl-5-hydroxy-4-oxo-1H-pyridin-2-yl]-methylazanium is sourced from PubChem (CID 142466607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).