(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone

C16H19BrO — CID 107984675

IUPAC(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESCc1cccc(C(=O)/C2=C/CCCCCC2)c1Br
InChIInChI=1S/C16H19BrO/c1-12-8-7-11-14(15(12)17)16(18)13-9-5-3-2-4-6-10-13/h7-9,11H,2-6,10H2,1H3/b13-9+
InChIKeyQONAAWQBMXJNMM-UKTHLTGXSA-N
MW307.23 g/mol
LogP5.22
Rot. Bonds2

About (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone

(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone (PubChem CID 107984675) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
PubChem CID107984675
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESCc1cccc(C(=O)/C2=C/CCCCCC2)c1Br
InChIInChI=1S/C16H19BrO/c1-12-8-7-11-14(15(12)17)16(18)13-9-5-3-2-4-6-10-13/h7-9,11H,2-6,10H2,1H3/b13-9+
InChIKeyQONAAWQBMXJNMM-UKTHLTGXSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.23
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1E)-cycloocten-1-yl]-(2-methylphenyl)methanone
CID 106651753
cyclohexen-1-yl-(2-methylphenyl)methanone
CID 62078822
cyclopenten-1-yl-(2,3-dimethylphenyl)methanone
CID 62080312
cyclopenten-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 81481190
(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 106655776
[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methanone
CID 106652204
(2-bromo-3-methylphenyl)-(2,3-dihydrofuran-4-yl)methanone
CID 130579799
cyclohexen-1-yl-(2,4,5-trimethylphenyl)methanone
CID 103449982
(3-chloro-2-methylphenyl)-(cyclopenten-1-yl)methanone
CID 107096169
cyclohexen-1-yl-(3-methyl-4-pyridinyl)methanone
CID 106652156
cyclohexen-1-yl-(2-methylthiophen-3-yl)methanone
CID 103449971
[(1E)-cycloocten-1-yl]-quinoxalin-5-ylmethanone
CID 106655939

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone (CID 107984675) is (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone is Cc1cccc(C(=O)/C2=C/CCCCCC2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The InChIKey is QONAAWQBMXJNMM-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H19BrO/c1-12-8-7-11-14(15(12)17)16(18)13-9-5-3-2-4-6-10-13/h7-9,11H,2-6,10H2,1H3/b13-9+.
What are the key properties of (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone has a molecular weight of 307.23 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone is sourced from PubChem (CID 107984675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).