1-(bromomethyl)-1-(methoxymethyl)cycloheptane

C10H19BrO — CID 65010055

IUPAC1-(bromomethyl)-1-(methoxymethyl)cycloheptane
SMILESCOCC1(CBr)CCCCCC1
InChIInChI=1S/C10H19BrO/c1-12-9-10(8-11)6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeyCMSMJGCFPBOYRW-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.37
Rot. Bonds3

About 1-(bromomethyl)-1-(methoxymethyl)cycloheptane

1-(bromomethyl)-1-(methoxymethyl)cycloheptane (PubChem CID 65010055) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(methoxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(methoxymethyl)cycloheptane
PubChem CID65010055
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name1-(bromomethyl)-1-(methoxymethyl)cycloheptane
SMILESCOCC1(CBr)CCCCCC1
InChIInChI=1S/C10H19BrO/c1-12-9-10(8-11)6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeyCMSMJGCFPBOYRW-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(methoxymethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(methoxymethyl)cycloheptane (CID 65010055) is 1-(bromomethyl)-1-(methoxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(methoxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(methoxymethyl)cycloheptane is COCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(methoxymethyl)cycloheptane?
The InChIKey is CMSMJGCFPBOYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-12-9-10(8-11)6-4-2-3-5-7-10/h2-9H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(methoxymethyl)cycloheptane?
1-(bromomethyl)-1-(methoxymethyl)cycloheptane has a molecular weight of 235.16 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(methoxymethyl)cycloheptane is sourced from PubChem (CID 65010055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).