2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one

C9H8Br2O3 — CID 14266950

IUPAC2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(Br)c(=O)c(OC)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-7-4-6(11)9(12)8(14-2)3-5(7)10/h3-4H,1-2H3
InChIKeyNZBMOJDPQJZJSM-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.59
Rot. Bonds2

About 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one

2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one (PubChem CID 14266950) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
PubChem CID14266950
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(Br)c(=O)c(OC)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-7-4-6(11)9(12)8(14-2)3-5(7)10/h3-4H,1-2H3
InChIKeyNZBMOJDPQJZJSM-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one 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 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one (CID 14266950) is 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one is COc1cc(Br)c(=O)c(OC)cc1Br.
What is the InChIKey of 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is NZBMOJDPQJZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-13-7-4-6(11)9(12)8(14-2)3-5(7)10/h3-4H,1-2H3.
What are the key properties of 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one?
2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 323.97 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4,7-dimethoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14266950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).