3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one

C15H15BrO — CID 126604502

IUPAC3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one
SMILESCC=C(C)C1=Cc2cc(Br)ccc2C(=O)CC1
InChIInChI=1S/C15H15BrO/c1-3-10(2)11-4-7-15(17)14-6-5-13(16)9-12(14)8-11/h3,5-6,8-9H,4,7H2,1-2H3
InChIKeyJMSYNIPRQZUSHV-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.78
Rot. Bonds1

About 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one

3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one (PubChem CID 126604502) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one
PubChem CID126604502
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one
SMILESCC=C(C)C1=Cc2cc(Br)ccc2C(=O)CC1
InChIInChI=1S/C15H15BrO/c1-3-10(2)11-4-7-15(17)14-6-5-13(16)9-12(14)8-11/h3,5-6,8-9H,4,7H2,1-2H3
InChIKeyJMSYNIPRQZUSHV-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one?
The IUPAC name of 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one (CID 126604502) is 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one.
What is the SMILES notation for 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one?
The canonical SMILES for 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one is CC=C(C)C1=Cc2cc(Br)ccc2C(=O)CC1.
What is the InChIKey of 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one?
The InChIKey is JMSYNIPRQZUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO/c1-3-10(2)11-4-7-15(17)14-6-5-13(16)9-12(14)8-11/h3,5-6,8-9H,4,7H2,1-2H3.
What are the key properties of 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one?
3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one has a molecular weight of 291.19 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-but-2-en-2-yl-7,8-dihydrobenzo[7]annulen-9-one is sourced from PubChem (CID 126604502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).