(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol

C8H11BrO — CID 167167725

IUPAC(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCC1=CC(Br)=CC(CO)C1
InChIInChI=1S/C8H11BrO/c1-6-2-7(5-10)4-8(9)3-6/h3-4,7,10H,2,5H2,1H3
InChIKeyPIFKJVCTCCNNQC-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.22
Rot. Bonds1

About (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol

(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol (PubChem CID 167167725) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol
PubChem CID167167725
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCC1=CC(Br)=CC(CO)C1
InChIInChI=1S/C8H11BrO/c1-6-2-7(5-10)4-8(9)3-6/h3-4,7,10H,2,5H2,1H3
InChIKeyPIFKJVCTCCNNQC-UHFFFAOYSA-N
XLogP2.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol (CID 167167725) is (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol is CC1=CC(Br)=CC(CO)C1.
What is the InChIKey of (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is PIFKJVCTCCNNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO/c1-6-2-7(5-10)4-8(9)3-6/h3-4,7,10H,2,5H2,1H3.
What are the key properties of (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol?
(3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 203.08 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylcyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 167167725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).