3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one

C7H7BrO2 — CID 123458953

IUPAC3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(Br)C=CC1CO
InChIInChI=1S/C7H7BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-3,5,9H,4H2
InChIKeyDHBMNOKUWQFDIJ-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.01
Rot. Bonds1

About 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one

3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one (PubChem CID 123458953) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
PubChem CID123458953
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one
SMILESO=C1C=C(Br)C=CC1CO
InChIInChI=1S/C7H7BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-3,5,9H,4H2
InChIKeyDHBMNOKUWQFDIJ-UHFFFAOYSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-4-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 167136179
3-(hydroxymethyl)-3H-thiophen-2-one
CID 89287260
4-(hydroxymethyl)cyclohex-2-en-1-one
CID 24973928
7-bromo-4aH-quinazolin-4-one
CID 71304026
4,8-diethyl-4,8-dihydronaphthalene-1,5-dione
CID 174772232
(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol
CID 167167725
(5S,6S)-5,6-dihydroxycyclohex-2-ene-1,4-dione
CID 89001782
4-bromo-6-sulfonylcyclohexa-2,4-diene-1-carbonitrile
CID 156790121
3-bromocyclohexa-2,4-dien-1-one
CID 89488225
5-bromo-1,3,3a,7a-tetrahydroinden-2-one
CID 58169778
2-(6-methylidene-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)ethanol
CID 123281218
(1R)-bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 71445549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one (CID 123458953) is 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one is O=C1C=C(Br)C=CC1CO.
What is the InChIKey of 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is DHBMNOKUWQFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-3,5,9H,4H2.
What are the key properties of 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one?
3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 203.03 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(hydroxymethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 123458953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).