1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol

C9H13BrO — CID 174615430

IUPAC1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC=CC(O)(CCBr)C1
InChIInChI=1S/C9H13BrO/c1-8-3-2-4-9(11,7-8)5-6-10/h2-4,11H,5-7H2,1H3
InChIKeyBAFBMWHWVUFIQE-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.41
Rot. Bonds2

About 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol

1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol (PubChem CID 174615430) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
PubChem CID174615430
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC=CC(O)(CCBr)C1
InChIInChI=1S/C9H13BrO/c1-8-3-2-4-9(11,7-8)5-6-10/h2-4,11H,5-7H2,1H3
InChIKeyBAFBMWHWVUFIQE-UHFFFAOYSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol (CID 174615430) is 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol is CC1=CC=CC(O)(CCBr)C1.
What is the InChIKey of 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is BAFBMWHWVUFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-8-3-2-4-9(11,7-8)5-6-10/h2-4,11H,5-7H2,1H3.
What are the key properties of 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol?
1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 217.11 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174615430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).