9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene

C13H12O — CID 56621641

IUPAC9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene
SMILESCC12C=CC=C(C1)c1ccccc1O2
InChIInChI=1S/C13H12O/c1-13-8-4-5-10(9-13)11-6-2-3-7-12(11)14-13/h2-8H,9H2,1H3
InChIKeyKSGRUBZPIVGGAP-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.18
Rot. Bonds

About 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene

9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene (PubChem CID 56621641) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene.

Molecular Properties

Compound Name9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene
PubChem CID56621641
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene
SMILESCC12C=CC=C(C1)c1ccccc1O2
InChIInChI=1S/C13H12O/c1-13-8-4-5-10(9-13)11-6-2-3-7-12(11)14-13/h2-8H,9H2,1H3
InChIKeyKSGRUBZPIVGGAP-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene?
The IUPAC name of 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene (CID 56621641) is 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene.
What is the SMILES notation for 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene?
The canonical SMILES for 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene is CC12C=CC=C(C1)c1ccccc1O2.
What is the InChIKey of 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene?
The InChIKey is KSGRUBZPIVGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-13-8-4-5-10(9-13)11-6-2-3-7-12(11)14-13/h2-8H,9H2,1H3.
What are the key properties of 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene?
9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene has a molecular weight of 184.24 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-1(12),2,4,6,10-pentaene is sourced from PubChem (CID 56621641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).