2-(bromomethyl)-7-methylcyclohepta-1,3-diene

C9H13Br — CID 90083986

IUPAC2-(bromomethyl)-7-methylcyclohepta-1,3-diene
SMILESCC1C=C(CBr)C=CCC1
InChIInChI=1S/C9H13Br/c1-8-4-2-3-5-9(6-8)7-10/h3,5-6,8H,2,4,7H2,1H3
InChIKeyPDDCLBYVCHHBBE-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.29
Rot. Bonds1

About 2-(bromomethyl)-7-methylcyclohepta-1,3-diene

2-(bromomethyl)-7-methylcyclohepta-1,3-diene (PubChem CID 90083986) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 2-(bromomethyl)-7-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name2-(bromomethyl)-7-methylcyclohepta-1,3-diene
PubChem CID90083986
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name2-(bromomethyl)-7-methylcyclohepta-1,3-diene
SMILESCC1C=C(CBr)C=CCC1
InChIInChI=1S/C9H13Br/c1-8-4-2-3-5-9(6-8)7-10/h3,5-6,8H,2,4,7H2,1H3
InChIKeyPDDCLBYVCHHBBE-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 2-(bromomethyl)-7-methylcyclohepta-1,3-diene?
The IUPAC name of 2-(bromomethyl)-7-methylcyclohepta-1,3-diene (CID 90083986) is 2-(bromomethyl)-7-methylcyclohepta-1,3-diene.
What is the SMILES notation for 2-(bromomethyl)-7-methylcyclohepta-1,3-diene?
The canonical SMILES for 2-(bromomethyl)-7-methylcyclohepta-1,3-diene is CC1C=C(CBr)C=CCC1.
What is the InChIKey of 2-(bromomethyl)-7-methylcyclohepta-1,3-diene?
The InChIKey is PDDCLBYVCHHBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-8-4-2-3-5-9(6-8)7-10/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 2-(bromomethyl)-7-methylcyclohepta-1,3-diene?
2-(bromomethyl)-7-methylcyclohepta-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 2-(bromomethyl)-7-methylcyclohepta-1,3-diene is sourced from PubChem (CID 90083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).