6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one

C12H14O2 — CID 142988629

IUPAC6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one
SMILESCOC1=CC=CC2CCCC(=O)C2=C1
InChIInChI=1S/C12H14O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h2,4,6,8-9H,3,5,7H2,1H3
InChIKeyVAEQRIADWNBOEP-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.38
Rot. Bonds1

About 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one

6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one (PubChem CID 142988629) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one.

Molecular Properties

Compound Name6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one
PubChem CID142988629
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one
SMILESCOC1=CC=CC2CCCC(=O)C2=C1
InChIInChI=1S/C12H14O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h2,4,6,8-9H,3,5,7H2,1H3
InChIKeyVAEQRIADWNBOEP-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one?
The IUPAC name of 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one (CID 142988629) is 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one.
What is the SMILES notation for 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one?
The canonical SMILES for 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one is COC1=CC=CC2CCCC(=O)C2=C1.
What is the InChIKey of 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one?
The InChIKey is VAEQRIADWNBOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-10-6-2-4-9-5-3-7-12(13)11(9)8-10/h2,4,6,8-9H,3,5,7H2,1H3.
What are the key properties of 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one?
6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one has a molecular weight of 190.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,2,3,9a-tetrahydrobenzo[7]annulen-4-one is sourced from PubChem (CID 142988629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).