1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone

C11H12O3 — CID 143292383

IUPAC1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone
SMILESCOC1=C=CC(C(C)=O)=C(OC)C=C1
InChIInChI=1S/C11H12O3/c1-8(12)10-6-4-9(13-2)5-7-11(10)14-3/h5-7H,1-3H3
InChIKeyMNXVUCJCTSJTCY-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.73
Rot. Bonds3

About 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone

1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone (PubChem CID 143292383) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone
PubChem CID143292383
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone
SMILESCOC1=C=CC(C(C)=O)=C(OC)C=C1
InChIInChI=1S/C11H12O3/c1-8(12)10-6-4-9(13-2)5-7-11(10)14-3/h5-7H,1-3H3
InChIKeyMNXVUCJCTSJTCY-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone (CID 143292383) is 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone is COC1=C=CC(C(C)=O)=C(OC)C=C1.
What is the InChIKey of 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone?
The InChIKey is MNXVUCJCTSJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)10-6-4-9(13-2)5-7-11(10)14-3/h5-7H,1-3H3.
What are the key properties of 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone?
1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone has a molecular weight of 192.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxycyclohepta-1,3,5,6-tetraen-1-yl)ethanone is sourced from PubChem (CID 143292383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).