1-bromo-4-methoxycyclohexa-2,4-dien-1-ol

C7H9BrO2 — CID 22117468

IUPAC1-bromo-4-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=CCC(O)(Br)C=C1
InChIInChI=1S/C7H9BrO2/c1-10-6-2-4-7(8,9)5-3-6/h2-4,9H,5H2,1H3
InChIKeyTVVSVWOSPNDRKG-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.56
Rot. Bonds1

About 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol

1-bromo-4-methoxycyclohexa-2,4-dien-1-ol (PubChem CID 22117468) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-bromo-4-methoxycyclohexa-2,4-dien-1-ol
PubChem CID22117468
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name1-bromo-4-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1=CCC(O)(Br)C=C1
InChIInChI=1S/C7H9BrO2/c1-10-6-2-4-7(8,9)5-3-6/h2-4,9H,5H2,1H3
InChIKeyTVVSVWOSPNDRKG-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol (CID 22117468) is 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol is COC1=CCC(O)(Br)C=C1.
What is the InChIKey of 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol?
The InChIKey is TVVSVWOSPNDRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-10-6-2-4-7(8,9)5-3-6/h2-4,9H,5H2,1H3.
What are the key properties of 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol?
1-bromo-4-methoxycyclohexa-2,4-dien-1-ol has a molecular weight of 205.05 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 22117468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).