1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene

C9H13Br — CID 143549660

IUPAC1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene
SMILESCC1(C)CC=CC=C1CBr
InChIInChI=1S/C9H13Br/c1-9(2)6-4-3-5-8(9)7-10/h3-5H,6-7H2,1-2H3
InChIKeyQPEWSJPMFLNMHW-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.29
Rot. Bonds1

About 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene

1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene (PubChem CID 143549660) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene
PubChem CID143549660
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene
SMILESCC1(C)CC=CC=C1CBr
InChIInChI=1S/C9H13Br/c1-9(2)6-4-3-5-8(9)7-10/h3-5H,6-7H2,1-2H3
InChIKeyQPEWSJPMFLNMHW-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene (CID 143549660) is 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene is CC1(C)CC=CC=C1CBr.
What is the InChIKey of 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene?
The InChIKey is QPEWSJPMFLNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-9(2)6-4-3-5-8(9)7-10/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene?
1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-6,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 143549660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).