1,1-dibromo-2-methylcycloheptane

C8H14Br2 — CID 70854356

IUPAC1,1-dibromo-2-methylcycloheptane
SMILESCC1CCCCCC1(Br)Br
InChIInChI=1S/C8H14Br2/c1-7-5-3-2-4-6-8(7,9)10/h7H,2-6H2,1H3
InChIKeyAHGWBTABDPHNJY-UHFFFAOYSA-N
MW270.01 g/mol
LogP4.07
Rot. Bonds

About 1,1-dibromo-2-methylcycloheptane

1,1-dibromo-2-methylcycloheptane (PubChem CID 70854356) has the molecular formula C8H14Br2 and a molecular weight of 270.01 g/mol. Its IUPAC name is 1,1-dibromo-2-methylcycloheptane.

Molecular Properties

Compound Name1,1-dibromo-2-methylcycloheptane
PubChem CID70854356
Molecular FormulaC8H14Br2
Molecular Weight270.01 g/mol
Exact Mass267.95
IUPAC Name1,1-dibromo-2-methylcycloheptane
SMILESCC1CCCCCC1(Br)Br
InChIInChI=1S/C8H14Br2/c1-7-5-3-2-4-6-8(7,9)10/h7H,2-6H2,1H3
InChIKeyAHGWBTABDPHNJY-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.01
LogP ≤ 54.07
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 1,1-dibromo-2-methylcycloheptane?
The IUPAC name of 1,1-dibromo-2-methylcycloheptane (CID 70854356) is 1,1-dibromo-2-methylcycloheptane.
What is the SMILES notation for 1,1-dibromo-2-methylcycloheptane?
The canonical SMILES for 1,1-dibromo-2-methylcycloheptane is CC1CCCCCC1(Br)Br.
What is the InChIKey of 1,1-dibromo-2-methylcycloheptane?
The InChIKey is AHGWBTABDPHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2/c1-7-5-3-2-4-6-8(7,9)10/h7H,2-6H2,1H3.
What are the key properties of 1,1-dibromo-2-methylcycloheptane?
1,1-dibromo-2-methylcycloheptane has a molecular weight of 270.01 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibromo-2-methylcycloheptane is sourced from PubChem (CID 70854356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).