2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one

C12H14O2 — CID 56993602

IUPAC2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one
SMILESCOC1=CC2CCC=CC(=O)C2C=C1
InChIInChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h3,5-9,11H,2,4H2,1H3
InChIKeyNEKJVCPSSBBJEL-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.24
Rot. Bonds1

About 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one

2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one (PubChem CID 56993602) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one
PubChem CID56993602
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one
SMILESCOC1=CC2CCC=CC(=O)C2C=C1
InChIInChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h3,5-9,11H,2,4H2,1H3
InChIKeyNEKJVCPSSBBJEL-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one (CID 56993602) is 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one is COC1=CC2CCC=CC(=O)C2C=C1.
What is the InChIKey of 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is NEKJVCPSSBBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h3,5-9,11H,2,4H2,1H3.
What are the key properties of 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one?
2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 190.24 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4a,8,9,9a-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 56993602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).