5-bromo-3-methoxycyclohexa-1,3-dien-1-ol

C7H9BrO2 — CID 134406904

IUPAC5-bromo-3-methoxycyclohexa-1,3-dien-1-ol
SMILESCOC1=CC(Br)CC(O)=C1
InChIInChI=1S/C7H9BrO2/c1-10-7-3-5(8)2-6(9)4-7/h3-5,9H,2H2,1H3
InChIKeyJXNWCWUNLFMQSW-UHFFFAOYSA-N
MW205.05 g/mol
LogP2.13
Rot. Bonds1

About 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol

5-bromo-3-methoxycyclohexa-1,3-dien-1-ol (PubChem CID 134406904) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-bromo-3-methoxycyclohexa-1,3-dien-1-ol
PubChem CID134406904
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name5-bromo-3-methoxycyclohexa-1,3-dien-1-ol
SMILESCOC1=CC(Br)CC(O)=C1
InChIInChI=1S/C7H9BrO2/c1-10-7-3-5(8)2-6(9)4-7/h3-5,9H,2H2,1H3
InChIKeyJXNWCWUNLFMQSW-UHFFFAOYSA-N
XLogP2.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3Z)-6-bromo-3-methoxyhepta-1,3-dien-4-ol
CID 163655660
4,5-Dibromo-2-ethoxy-6-fluorocyclohexa-1,3-dien-1-ol
CID 68199633
2-Bromodihydroresorcinol methyl ether
CID 129807077
3-Methoxycyclohexa-1,3-dien-1-ol
CID 19786250
1-Bromo-2-methoxycyclohexa-1,3-diene
CID 20028694
1-Bromo-4-methoxycyclohexa-2,4-dien-1-ol
CID 22117468
2-Methoxycyclohexa-1,3-dien-1-ol
CID 89082787
5-Bromo-1,2-dimethoxy-6-methylidenecyclohexa-1,3-diene
CID 89106575
5-Bromo-1,3-dimethoxycyclohexa-1,3-diene
CID 123600138
1-Bromo-5-methoxycyclohexa-2,4-dien-1-ol
CID 142722156
5-Bromo-2-methoxy-6-methylcyclohexa-1,3-dien-1-ol
CID 144205417
5-Bromo-2-methoxycyclohexa-1,3-diene
CID 144282834

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol (CID 134406904) is 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol is COC1=CC(Br)CC(O)=C1.
What is the InChIKey of 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol?
The InChIKey is JXNWCWUNLFMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-10-7-3-5(8)2-6(9)4-7/h3-5,9H,2H2,1H3.
What are the key properties of 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol?
5-bromo-3-methoxycyclohexa-1,3-dien-1-ol has a molecular weight of 205.05 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxycyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 134406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).