2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one

C8H6O2 — CID 174663603

IUPAC2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one
SMILESCOc1ccc2cc1C2=O
InChIInChI=1S/C8H6O2/c1-10-7-3-2-5-4-6(7)8(5)9/h2-4H,1H3
InChIKeyCGZNPWUWIPDYPK-UHFFFAOYSA-N
MW134.13 g/mol
LogP1.24
Rot. Bonds1

About 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one

2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one (PubChem CID 174663603) has the molecular formula C8H6O2 and a molecular weight of 134.13 g/mol. Its IUPAC name is 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one.

Molecular Properties

Compound Name2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one
PubChem CID174663603
Molecular FormulaC8H6O2
Molecular Weight134.13 g/mol
Exact Mass134.04
IUPAC Name2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one
SMILESCOc1ccc2cc1C2=O
InChIInChI=1S/C8H6O2/c1-10-7-3-2-5-4-6(7)8(5)9/h2-4H,1H3
InChIKeyCGZNPWUWIPDYPK-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-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-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
CID 170781812
6,15,23,32-tetramethoxy-9,12,26,29-tetraoxapentacyclo[29.3.1.13,7.114,18.120,24]octatriaconta-1(35),3(38),4,6,14,16,18(37),20(36),21,23,31,33-dodecaene-2,19-dione
CID 10628101
2,3-bis(2,5-dimethoxyphenyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 11038757
2-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)naphthalene-1,4-dione
CID 132607808
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
4-(5-chloro-2-methoxyphenyl)benzenesulfonyl fluoride
CID 177414477
2-methoxycycloprop-2-en-1-one
CID 140769587
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921

Frequently Asked Questions

What is the IUPAC name of 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one?
The IUPAC name of 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one (CID 174663603) is 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one.
What is the SMILES notation for 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one?
The canonical SMILES for 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one is COc1ccc2cc1C2=O.
What is the InChIKey of 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one?
The InChIKey is CGZNPWUWIPDYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2/c1-10-7-3-2-5-4-6(7)8(5)9/h2-4H,1H3.
What are the key properties of 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one?
2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one has a molecular weight of 134.13 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one is sourced from PubChem (CID 174663603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).