3-bromocyclohexa-1,3-dien-1-ol

C6H7BrO — CID 90443894

IUPAC3-bromocyclohexa-1,3-dien-1-ol
SMILESOC1=CC(Br)=CCC1
InChIInChI=1S/C6H7BrO/c7-5-2-1-3-6(8)4-5/h2,4,8H,1,3H2
InChIKeyLHBSZGAANUSGCM-UHFFFAOYSA-N
MW175.03 g/mol
LogP2.50
Rot. Bonds

About 3-bromocyclohexa-1,3-dien-1-ol

3-bromocyclohexa-1,3-dien-1-ol (PubChem CID 90443894) has the molecular formula C6H7BrO and a molecular weight of 175.03 g/mol. Its IUPAC name is 3-bromocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3-bromocyclohexa-1,3-dien-1-ol
PubChem CID90443894
Molecular FormulaC6H7BrO
Molecular Weight175.03 g/mol
Exact Mass173.97
IUPAC Name3-bromocyclohexa-1,3-dien-1-ol
SMILESOC1=CC(Br)=CCC1
InChIInChI=1S/C6H7BrO/c7-5-2-1-3-6(8)4-5/h2,4,8H,1,3H2
InChIKeyLHBSZGAANUSGCM-UHFFFAOYSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.03
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromocyclohexa-1,3-dien-1-ol?
The IUPAC name of 3-bromocyclohexa-1,3-dien-1-ol (CID 90443894) is 3-bromocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 3-bromocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 3-bromocyclohexa-1,3-dien-1-ol is OC1=CC(Br)=CCC1.
What is the InChIKey of 3-bromocyclohexa-1,3-dien-1-ol?
The InChIKey is LHBSZGAANUSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO/c7-5-2-1-3-6(8)4-5/h2,4,8H,1,3H2.
What are the key properties of 3-bromocyclohexa-1,3-dien-1-ol?
3-bromocyclohexa-1,3-dien-1-ol has a molecular weight of 175.03 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 90443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).