(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone

C16H19BrO — CID 106655776

IUPAC(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)/C2=C/CCCCCC2)c1
InChIInChI=1S/C16H19BrO/c1-12-9-10-15(17)14(11-12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11H,2-6,8H2,1H3/b13-7+
InChIKeyOLCJEHVSALCRGO-NTUHNPAUSA-N
MW307.23 g/mol
LogP5.22
Rot. Bonds2

About (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone

(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone (PubChem CID 106655776) has the molecular formula C16H19BrO and a molecular weight of 307.23 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
PubChem CID106655776
Molecular FormulaC16H19BrO
Molecular Weight307.23 g/mol
Exact Mass306.06
IUPAC Name(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)/C2=C/CCCCCC2)c1
InChIInChI=1S/C16H19BrO/c1-12-9-10-15(17)14(11-12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11H,2-6,8H2,1H3/b13-7+
InChIKeyOLCJEHVSALCRGO-NTUHNPAUSA-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

(2-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 115798022
(2-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 107984675
[(1E)-cycloocten-1-yl]-(2-methylphenyl)methanone
CID 106651753
cyclohexen-1-yl-(2,4,5-trimethylphenyl)methanone
CID 103449982
cyclohexen-1-yl-(2-methylphenyl)methanone
CID 62078822
[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methanone
CID 106652204
(2-amino-5-methyl-3-pyridinyl)-(cyclohexen-1-yl)methanone
CID 103450009
cyclohexen-1-yl-(2-methylthiophen-3-yl)methanone
CID 103449971
cyclohexen-1-yl-(4-methoxy-2-methylphenyl)methanone
CID 103449955
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
CID 106655438
cyclohexen-1-yl-(3-methyl-4-pyridinyl)methanone
CID 106652156
(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 81110554

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone (CID 106655776) is (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone is Cc1ccc(Br)c(C(=O)/C2=C/CCCCCC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
The InChIKey is OLCJEHVSALCRGO-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H19BrO/c1-12-9-10-15(17)14(11-12)16(18)13-7-5-3-2-4-6-8-13/h7,9-11H,2-6,8H2,1H3/b13-7+.
What are the key properties of (2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone?
(2-bromo-5-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-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone is sourced from PubChem (CID 106655776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).