5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile

C11H9NO2 — CID 13482831

IUPAC5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile
SMILESN#CC1CCOc2ccccc2C1=O
InChIInChI=1S/C11H9NO2/c12-7-8-5-6-14-10-4-2-1-3-9(10)11(8)13/h1-4,8H,5-6H2
InChIKeyKIEHHAWEFOETGN-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.79
Rot. Bonds

About 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile

5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile (PubChem CID 13482831) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile.

Molecular Properties

Compound Name5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile
PubChem CID13482831
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile
SMILESN#CC1CCOc2ccccc2C1=O
InChIInChI=1S/C11H9NO2/c12-7-8-5-6-14-10-4-2-1-3-9(10)11(8)13/h1-4,8H,5-6H2
InChIKeyKIEHHAWEFOETGN-UHFFFAOYSA-N
XLogP1.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile?
The IUPAC name of 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile (CID 13482831) is 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile.
What is the SMILES notation for 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile?
The canonical SMILES for 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile is N#CC1CCOc2ccccc2C1=O.
What is the InChIKey of 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile?
The InChIKey is KIEHHAWEFOETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c12-7-8-5-6-14-10-4-2-1-3-9(10)11(8)13/h1-4,8H,5-6H2.
What are the key properties of 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile?
5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carbonitrile is sourced from PubChem (CID 13482831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).