3-(cyclohexen-1-yl)isochromen-1-one

C15H14O2 — CID 10082416

IUPAC3-(cyclohexen-1-yl)isochromen-1-one
SMILESO=c1oc(C2=CCCCC2)cc2ccccc12
InChIInChI=1S/C15H14O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-6,8-10H,1-3,7H2
InChIKeyQWKHLHCDARBKKN-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.75
Rot. Bonds1

About 3-(cyclohexen-1-yl)isochromen-1-one

3-(cyclohexen-1-yl)isochromen-1-one (PubChem CID 10082416) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)isochromen-1-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)isochromen-1-one
PubChem CID10082416
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name3-(cyclohexen-1-yl)isochromen-1-one
SMILESO=c1oc(C2=CCCCC2)cc2ccccc12
InChIInChI=1S/C15H14O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-6,8-10H,1-3,7H2
InChIKeyQWKHLHCDARBKKN-UHFFFAOYSA-N
XLogP3.75
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)isochromen-1-one?
The IUPAC name of 3-(cyclohexen-1-yl)isochromen-1-one (CID 10082416) is 3-(cyclohexen-1-yl)isochromen-1-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)isochromen-1-one?
The canonical SMILES for 3-(cyclohexen-1-yl)isochromen-1-one is O=c1oc(C2=CCCCC2)cc2ccccc12.
What is the InChIKey of 3-(cyclohexen-1-yl)isochromen-1-one?
The InChIKey is QWKHLHCDARBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h4-6,8-10H,1-3,7H2.
What are the key properties of 3-(cyclohexen-1-yl)isochromen-1-one?
3-(cyclohexen-1-yl)isochromen-1-one has a molecular weight of 226.28 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)isochromen-1-one is sourced from PubChem (CID 10082416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).