2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol

C9H12Br2O2 — CID 161041297

IUPAC2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol
SMILESCCCC1=CC(Br)C(O)(O)C(Br)=C1
InChIInChI=1S/C9H12Br2O2/c1-2-3-6-4-7(10)9(12,13)8(11)5-6/h4-5,7,12-13H,2-3H2,1H3
InChIKeyUAXMSTSCXFECEK-UHFFFAOYSA-N
MW312.00 g/mol
LogP2.45
Rot. Bonds2

About 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol

2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol (PubChem CID 161041297) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol
PubChem CID161041297
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol
SMILESCCCC1=CC(Br)C(O)(O)C(Br)=C1
InChIInChI=1S/C9H12Br2O2/c1-2-3-6-4-7(10)9(12,13)8(11)5-6/h4-5,7,12-13H,2-3H2,1H3
InChIKeyUAXMSTSCXFECEK-UHFFFAOYSA-N
XLogP2.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol 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

1,5-dimethyl-3-propylcyclopenta-1,3-diene
CID 18798416
1,5-difluoro-3-propylcyclohexa-1,3-diene
CID 134525416
(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol
CID 101418300
6-bromo-1,5-dimethyl-4-propylcyclohexa-2,4-dien-1-ol
CID 141264244
(3-butyl-5-prop-1-en-2-ylcyclopenta-1,3-dien-1-yl)benzene
CID 142497404
4-amino-6-methyl-2-propylcyclohexa-2,4-dien-1-ol
CID 163779924
1-bromo-3-ethenyl-2-propylbenzene
CID 171086774
6-pentyl-2-propylcyclohexa-1,3-diene
CID 144896807
1-(2-propylphenyl)ethenol
CID 89240118
5-fluoro-2-propylcyclohexa-1,3-diene
CID 123958861
3,5-dimethyl-4-(5-phenyl-3-propylcyclohexa-1,3-dien-1-yl)-1,2-oxazole
CID 175809655
1-[1-(4-propylphenyl)ethenyl]azetidine
CID 143277850

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol (CID 161041297) is 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol is CCCC1=CC(Br)C(O)(O)C(Br)=C1.
What is the InChIKey of 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is UAXMSTSCXFECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-2-3-6-4-7(10)9(12,13)8(11)5-6/h4-5,7,12-13H,2-3H2,1H3.
What are the key properties of 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol?
2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 312.00 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-propylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 161041297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).