4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C13H15BrO2 — CID 62732047

IUPAC4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCCOc1ccc(Br)c2c1CCCCC2=O
InChIInChI=1S/C13H15BrO2/c1-2-16-12-8-7-10(14)13-9(12)5-3-4-6-11(13)15/h7-8H,2-6H2,1H3
InChIKeyKXZFCNLKCYEZEK-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.76
Rot. Bonds2

About 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 62732047) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID62732047
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESCCOc1ccc(Br)c2c1CCCCC2=O
InChIInChI=1S/C13H15BrO2/c1-2-16-12-8-7-10(14)13-9(12)5-3-4-6-11(13)15/h7-8H,2-6H2,1H3
InChIKeyKXZFCNLKCYEZEK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 62732047) is 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is CCOc1ccc(Br)c2c1CCCCC2=O.
What is the InChIKey of 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is KXZFCNLKCYEZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-2-16-12-8-7-10(14)13-9(12)5-3-4-6-11(13)15/h7-8H,2-6H2,1H3.
What are the key properties of 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 283.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 62732047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).