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

C9H11Br — CID 91335355

IUPAC2-bromo-2,3,3a,7a-tetrahydro-1H-indene
SMILESBrC1CC2C=CC=CC2C1
InChIInChI=1S/C9H11Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,7-9H,5-6H2
InChIKeyFBUNTNKULPYLTN-UHFFFAOYSA-N
MW199.09 g/mol
LogP2.90
Rot. Bonds

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

2-bromo-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 91335355) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 2-bromo-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name2-bromo-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID91335355
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name2-bromo-2,3,3a,7a-tetrahydro-1H-indene
SMILESBrC1CC2C=CC=CC2C1
InChIInChI=1S/C9H11Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,7-9H,5-6H2
InChIKeyFBUNTNKULPYLTN-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 52.90
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-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 2-bromo-2,3,3a,7a-tetrahydro-1H-indene (CID 91335355) is 2-bromo-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 2-bromo-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 2-bromo-2,3,3a,7a-tetrahydro-1H-indene is BrC1CC2C=CC=CC2C1.
What is the InChIKey of 2-bromo-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is FBUNTNKULPYLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,7-9H,5-6H2.
What are the key properties of 2-bromo-2,3,3a,7a-tetrahydro-1H-indene?
2-bromo-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 199.09 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 91335355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).