5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C16H23Br — CID 66257860

IUPAC5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCC(C)(C)c1ccc2c(c1)C(Br)CCCC2
InChIInChI=1S/C16H23Br/c1-4-16(2,3)13-10-9-12-7-5-6-8-15(17)14(12)11-13/h9-11,15H,4-8H2,1-3H3
InChIKeyRFIDOTGCELHVMA-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.54
Rot. Bonds2

About 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 66257860) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID66257860
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCC(C)(C)c1ccc2c(c1)C(Br)CCCC2
InChIInChI=1S/C16H23Br/c1-4-16(2,3)13-10-9-12-7-5-6-8-15(17)14(12)11-13/h9-11,15H,4-8H2,1-3H3
InChIKeyRFIDOTGCELHVMA-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.54
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 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 66257860) is 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CCC(C)(C)c1ccc2c(c1)C(Br)CCCC2.
What is the InChIKey of 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is RFIDOTGCELHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-4-16(2,3)13-10-9-12-7-5-6-8-15(17)14(12)11-13/h9-11,15H,4-8H2,1-3H3.
What are the key properties of 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 295.26 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 66257860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).