2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

C9H8O3 — CID 174869830

IUPAC2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCOc1ccc2c(=O)c2c1OC
InChIInChI=1S/C9H8O3/c1-11-6-4-3-5-7(8(5)10)9(6)12-2/h3-4H,1-2H3
InChIKeyWNLOXEJHRJTYRC-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.09
Rot. Bonds2

About 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (PubChem CID 174869830) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
PubChem CID174869830
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESCOc1ccc2c(=O)c2c1OC
InChIInChI=1S/C9H8O3/c1-11-6-4-3-5-7(8(5)10)9(6)12-2/h3-4H,1-2H3
InChIKeyWNLOXEJHRJTYRC-UHFFFAOYSA-N
XLogP1.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
7-hydroxy-1,2-dimethoxyxanthen-9-one
CID 86062550
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
CID 162973215
3,4,6-trimethoxy-5-oxobenzo[7]annulene-8-carboxylic acid
CID 155525328
1,2,8-trimethoxy-7-methylnaphthalene
CID 53254661
2,6-dimethoxy-1,5-dinitrosonaphthalene
CID 174897734
1,4,5,8-tetramethoxynaphthalene
CID 10220551
7-(2,3-dimethoxyphenyl)-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10782790
2-fluoro-3,4-dimethoxybenzoyl chloride
CID 130787078
7-benzyl-1,2-dimethoxyxanthen-9-one
CID 10882520
1,3,5,6-tetramethoxy-4-phenylxanthen-9-one
CID 73351016

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The IUPAC name of 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (CID 174869830) is 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.
What is the SMILES notation for 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The canonical SMILES for 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is COc1ccc2c(=O)c2c1OC.
What is the InChIKey of 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The InChIKey is WNLOXEJHRJTYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-11-6-4-3-5-7(8(5)10)9(6)12-2/h3-4H,1-2H3.
What are the key properties of 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one has a molecular weight of 164.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is sourced from PubChem (CID 174869830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).