8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C11H10FNO2 — CID 82241492

IUPAC8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(O)CCCOc2cc(F)ccc21
InChIInChI=1S/C11H10FNO2/c12-8-2-3-9-10(6-8)15-5-1-4-11(9,14)7-13/h2-3,6,14H,1,4-5H2
InChIKeyCWZOMSTUTQSPGB-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.71
Rot. Bonds

About 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82241492) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82241492
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(O)CCCOc2cc(F)ccc21
InChIInChI=1S/C11H10FNO2/c12-8-2-3-9-10(6-8)15-5-1-4-11(9,14)7-13/h2-3,6,14H,1,4-5H2
InChIKeyCWZOMSTUTQSPGB-UHFFFAOYSA-N
XLogP1.71
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82241492) is 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is N#CC1(O)CCCOc2cc(F)ccc21.
What is the InChIKey of 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is CWZOMSTUTQSPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-8-2-3-9-10(6-8)15-5-1-4-11(9,14)7-13/h2-3,6,14H,1,4-5H2.
What are the key properties of 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 207.20 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82241492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).