2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C11H19Br — CID 58692113

IUPAC2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CCC(C)C2CC(Br)CC12
InChIInChI=1S/C11H19Br/c1-7-3-4-8(2)11-6-9(12)5-10(7)11/h7-11H,3-6H2,1-2H3
InChIKeySRYSKLOSGTYFKN-UHFFFAOYSA-N
MW231.18 g/mol
LogP3.84
Rot. Bonds

About 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 58692113) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID58692113
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCC1CCC(C)C2CC(Br)CC12
InChIInChI=1S/C11H19Br/c1-7-3-4-8(2)11-6-9(12)5-10(7)11/h7-11H,3-6H2,1-2H3
InChIKeySRYSKLOSGTYFKN-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 53.84
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-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 58692113) is 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CC1CCC(C)C2CC(Br)CC12.
What is the InChIKey of 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is SRYSKLOSGTYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br/c1-7-3-4-8(2)11-6-9(12)5-10(7)11/h7-11H,3-6H2,1-2H3.
What are the key properties of 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 231.18 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 58692113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).