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

C12H14O2 — CID 70005389

IUPAC2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one
SMILESCOC1CCC2C=CC=CC=C2C1=O
InChIInChI=1S/C12H14O2/c1-14-11-8-7-9-5-3-2-4-6-10(9)12(11)13/h2-6,9,11H,7-8H2,1H3
InChIKeyWRUGXHIBHADPJI-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.03
Rot. Bonds1

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

2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one (PubChem CID 70005389) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one.

Molecular Properties

Compound Name2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one
PubChem CID70005389
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one
SMILESCOC1CCC2C=CC=CC=C2C1=O
InChIInChI=1S/C12H14O2/c1-14-11-8-7-9-5-3-2-4-6-10(9)12(11)13/h2-6,9,11H,7-8H2,1H3
InChIKeyWRUGXHIBHADPJI-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one?
The IUPAC name of 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one (CID 70005389) is 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one.
What is the SMILES notation for 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one?
The canonical SMILES for 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one is COC1CCC2C=CC=CC=C2C1=O.
What is the InChIKey of 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one?
The InChIKey is WRUGXHIBHADPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-11-8-7-9-5-3-2-4-6-10(9)12(11)13/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one?
2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,3,4,4a-tetrahydrobenzo[7]annulen-1-one is sourced from PubChem (CID 70005389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).