[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid

C15H13FN2O2 — CID 67482070

IUPAC[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(/C=C/c2cccc(F)n2)cc1
InChIInChI=1S/C15H13FN2O2/c16-14-3-1-2-13(18-14)9-8-11-4-6-12(7-5-11)10-17-15(19)20/h1-9,17H,10H2,(H,19,20)/b9-8+
InChIKeyWZOVHBGSHHUQFY-CMDGGOBGSA-N
MW272.28 g/mol
LogP3.16
Rot. Bonds4

About [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid

[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid (PubChem CID 67482070) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid
PubChem CID67482070
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(/C=C/c2cccc(F)n2)cc1
InChIInChI=1S/C15H13FN2O2/c16-14-3-1-2-13(18-14)9-8-11-4-6-12(7-5-11)10-17-15(19)20/h1-9,17H,10H2,(H,19,20)/b9-8+
InChIKeyWZOVHBGSHHUQFY-CMDGGOBGSA-N
XLogP3.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid (CID 67482070) is [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(/C=C/c2cccc(F)n2)cc1.
What is the InChIKey of [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid?
The InChIKey is WZOVHBGSHHUQFY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-14-3-1-2-13(18-14)9-8-11-4-6-12(7-5-11)10-17-15(19)20/h1-9,17H,10H2,(H,19,20)/b9-8+.
What are the key properties of [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid?
[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid has a molecular weight of 272.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 67482070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).