1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene

C11H15Br — CID 91609327

IUPAC1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCC1CC2C=CC=CC2C1Br
InChIInChI=1S/C11H15Br/c1-2-8-7-9-5-3-4-6-10(9)11(8)12/h3-6,8-11H,2,7H2,1H3
InChIKeyCZTRAKIXGIKKON-UHFFFAOYSA-N
MW227.14 g/mol
LogP3.54
Rot. Bonds1

About 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene

1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 91609327) has the molecular formula C11H15Br and a molecular weight of 227.14 g/mol. Its IUPAC name is 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID91609327
Molecular FormulaC11H15Br
Molecular Weight227.14 g/mol
Exact Mass226.04
IUPAC Name1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCC1CC2C=CC=CC2C1Br
InChIInChI=1S/C11H15Br/c1-2-8-7-9-5-3-4-6-10(9)11(8)12/h3-6,8-11H,2,7H2,1H3
InChIKeyCZTRAKIXGIKKON-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 53.54
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-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene (CID 91609327) is 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene is CCC1CC2C=CC=CC2C1Br.
What is the InChIKey of 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is CZTRAKIXGIKKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br/c1-2-8-7-9-5-3-4-6-10(9)11(8)12/h3-6,8-11H,2,7H2,1H3.
What are the key properties of 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene?
1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 227.14 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethyl-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 91609327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).