(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone

C15H16BrClO — CID 114019180

IUPAC(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESO=C(/C1=C/CCCCCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H16BrClO/c16-13-8-12(9-14(17)10-13)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+
InChIKeyATMJKJRNHADBEA-IZZDOVSWSA-N
MW327.65 g/mol
LogP5.57
Rot. Bonds2

About (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone

(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone (PubChem CID 114019180) has the molecular formula C15H16BrClO and a molecular weight of 327.65 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone
PubChem CID114019180
Molecular FormulaC15H16BrClO
Molecular Weight327.65 g/mol
Exact Mass326.01
IUPAC Name(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESO=C(/C1=C/CCCCCC1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H16BrClO/c16-13-8-12(9-14(17)10-13)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+
InChIKeyATMJKJRNHADBEA-IZZDOVSWSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone (CID 114019180) is (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone is O=C(/C1=C/CCCCCC1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone?
The InChIKey is ATMJKJRNHADBEA-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H16BrClO/c16-13-8-12(9-14(17)10-13)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+.
What are the key properties of (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone?
(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone has a molecular weight of 327.65 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone is sourced from PubChem (CID 114019180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).