3-chloro-3,4-dihydro-2H-oxepin-7-one

C6H7ClO2 — CID 23382772

IUPAC3-chloro-3,4-dihydro-2H-oxepin-7-one
SMILESO=C1C=CCC(Cl)CO1
InChIInChI=1S/C6H7ClO2/c7-5-2-1-3-6(8)9-4-5/h1,3,5H,2,4H2
InChIKeySSXXGKKCFIHZNF-UHFFFAOYSA-N
MW146.57 g/mol
LogP1.10
Rot. Bonds

About 3-chloro-3,4-dihydro-2H-oxepin-7-one

3-chloro-3,4-dihydro-2H-oxepin-7-one (PubChem CID 23382772) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 3-chloro-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name3-chloro-3,4-dihydro-2H-oxepin-7-one
PubChem CID23382772
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name3-chloro-3,4-dihydro-2H-oxepin-7-one
SMILESO=C1C=CCC(Cl)CO1
InChIInChI=1S/C6H7ClO2/c7-5-2-1-3-6(8)9-4-5/h1,3,5H,2,4H2
InChIKeySSXXGKKCFIHZNF-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of 3-chloro-3,4-dihydro-2H-oxepin-7-one (CID 23382772) is 3-chloro-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 3-chloro-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for 3-chloro-3,4-dihydro-2H-oxepin-7-one is O=C1C=CCC(Cl)CO1.
What is the InChIKey of 3-chloro-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is SSXXGKKCFIHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c7-5-2-1-3-6(8)9-4-5/h1,3,5H,2,4H2.
What are the key properties of 3-chloro-3,4-dihydro-2H-oxepin-7-one?
3-chloro-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 146.57 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 23382772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).