1-(bromomethyl)-1-methylcycloheptane

C9H17Br — CID 131000310

IUPAC1-(bromomethyl)-1-methylcycloheptane
SMILESCC1(CBr)CCCCCC1
InChIInChI=1S/C9H17Br/c1-9(8-10)6-4-2-3-5-7-9/h2-8H2,1H3
InChIKeyXXSPDBXGWYYCSW-UHFFFAOYSA-N
MW205.14 g/mol
LogP3.74
Rot. Bonds1

About 1-(bromomethyl)-1-methylcycloheptane

1-(bromomethyl)-1-methylcycloheptane (PubChem CID 131000310) has the molecular formula C9H17Br and a molecular weight of 205.14 g/mol. Its IUPAC name is 1-(bromomethyl)-1-methylcycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-methylcycloheptane
PubChem CID131000310
Molecular FormulaC9H17Br
Molecular Weight205.14 g/mol
Exact Mass204.05
IUPAC Name1-(bromomethyl)-1-methylcycloheptane
SMILESCC1(CBr)CCCCCC1
InChIInChI=1S/C9H17Br/c1-9(8-10)6-4-2-3-5-7-9/h2-8H2,1H3
InChIKeyXXSPDBXGWYYCSW-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 53.74
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)-1-methylcycloheptane?
The IUPAC name of 1-(bromomethyl)-1-methylcycloheptane (CID 131000310) is 1-(bromomethyl)-1-methylcycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-methylcycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-methylcycloheptane is CC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-methylcycloheptane?
The InChIKey is XXSPDBXGWYYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Br/c1-9(8-10)6-4-2-3-5-7-9/h2-8H2,1H3.
What are the key properties of 1-(bromomethyl)-1-methylcycloheptane?
1-(bromomethyl)-1-methylcycloheptane has a molecular weight of 205.14 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-methylcycloheptane is sourced from PubChem (CID 131000310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).