1-bromo-2-methoxy-3-methylidenecyclohexane

C8H13BrO — CID 91481087

IUPAC1-bromo-2-methoxy-3-methylidenecyclohexane
SMILESC=C1CCCC(Br)C1OC
InChIInChI=1S/C8H13BrO/c1-6-4-3-5-7(9)8(6)10-2/h7-8H,1,3-5H2,2H3
InChIKeyZTPMNWHYIWYAAV-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.51
Rot. Bonds1

About 1-bromo-2-methoxy-3-methylidenecyclohexane

1-bromo-2-methoxy-3-methylidenecyclohexane (PubChem CID 91481087) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 1-bromo-2-methoxy-3-methylidenecyclohexane.

Molecular Properties

Compound Name1-bromo-2-methoxy-3-methylidenecyclohexane
PubChem CID91481087
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name1-bromo-2-methoxy-3-methylidenecyclohexane
SMILESC=C1CCCC(Br)C1OC
InChIInChI=1S/C8H13BrO/c1-6-4-3-5-7(9)8(6)10-2/h7-8H,1,3-5H2,2H3
InChIKeyZTPMNWHYIWYAAV-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-2-methoxy-3-methylidenecyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-3-methylidenecyclohexane?
The IUPAC name of 1-bromo-2-methoxy-3-methylidenecyclohexane (CID 91481087) is 1-bromo-2-methoxy-3-methylidenecyclohexane.
What is the SMILES notation for 1-bromo-2-methoxy-3-methylidenecyclohexane?
The canonical SMILES for 1-bromo-2-methoxy-3-methylidenecyclohexane is C=C1CCCC(Br)C1OC.
What is the InChIKey of 1-bromo-2-methoxy-3-methylidenecyclohexane?
The InChIKey is ZTPMNWHYIWYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c1-6-4-3-5-7(9)8(6)10-2/h7-8H,1,3-5H2,2H3.
What are the key properties of 1-bromo-2-methoxy-3-methylidenecyclohexane?
1-bromo-2-methoxy-3-methylidenecyclohexane has a molecular weight of 205.09 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-3-methylidenecyclohexane is sourced from PubChem (CID 91481087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).