3-(3-bromobutan-2-yl)-1H-indene

C13H15Br — CID 21495321

IUPAC3-(3-bromobutan-2-yl)-1H-indene
SMILESCC(Br)C(C)C1=CCc2ccccc21
InChIInChI=1S/C13H15Br/c1-9(10(2)14)12-8-7-11-5-3-4-6-13(11)12/h3-6,8-10H,7H2,1-2H3
InChIKeyHSHUZTGTWABGBD-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.05
Rot. Bonds2

About 3-(3-bromobutan-2-yl)-1H-indene

3-(3-bromobutan-2-yl)-1H-indene (PubChem CID 21495321) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 3-(3-bromobutan-2-yl)-1H-indene.

Molecular Properties

Compound Name3-(3-bromobutan-2-yl)-1H-indene
PubChem CID21495321
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name3-(3-bromobutan-2-yl)-1H-indene
SMILESCC(Br)C(C)C1=CCc2ccccc21
InChIInChI=1S/C13H15Br/c1-9(10(2)14)12-8-7-11-5-3-4-6-13(11)12/h3-6,8-10H,7H2,1-2H3
InChIKeyHSHUZTGTWABGBD-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.05
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 3-(3-bromobutan-2-yl)-1H-indene?
The IUPAC name of 3-(3-bromobutan-2-yl)-1H-indene (CID 21495321) is 3-(3-bromobutan-2-yl)-1H-indene.
What is the SMILES notation for 3-(3-bromobutan-2-yl)-1H-indene?
The canonical SMILES for 3-(3-bromobutan-2-yl)-1H-indene is CC(Br)C(C)C1=CCc2ccccc21.
What is the InChIKey of 3-(3-bromobutan-2-yl)-1H-indene?
The InChIKey is HSHUZTGTWABGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-9(10(2)14)12-8-7-11-5-3-4-6-13(11)12/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 3-(3-bromobutan-2-yl)-1H-indene?
3-(3-bromobutan-2-yl)-1H-indene has a molecular weight of 251.17 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromobutan-2-yl)-1H-indene is sourced from PubChem (CID 21495321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).