2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone

C17H21BrO — CID 143179118

IUPAC2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone
SMILESO=C(C1=C/C=C\C=C/C=C\1)C(Br)C1CCCCCC1
InChIInChI=1S/C17H21BrO/c18-16(14-10-6-4-5-7-11-14)17(19)15-12-8-2-1-3-9-13-15/h1-3,8-9,12-14,16H,4-7,10-11H2/b2-1-,3-1-,8-2-,9-3-,12-8-,13-9-,15-12+,15-13+
InChIKeyJEEMRIXGGUFQCJ-CJLQWKEMSA-N
MW321.26 g/mol
LogP4.90
Rot. Bonds3

About 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone

2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone (PubChem CID 143179118) has the molecular formula C17H21BrO and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone
PubChem CID143179118
Molecular FormulaC17H21BrO
Molecular Weight321.26 g/mol
Exact Mass320.08
IUPAC Name2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone
SMILESO=C(C1=C/C=C\C=C/C=C\1)C(Br)C1CCCCCC1
InChIInChI=1S/C17H21BrO/c18-16(14-10-6-4-5-7-11-14)17(19)15-12-8-2-1-3-9-13-15/h1-3,8-9,12-14,16H,4-7,10-11H2/b2-1-,3-1-,8-2-,9-3-,12-8-,13-9-,15-12+,15-13+
InChIKeyJEEMRIXGGUFQCJ-CJLQWKEMSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 89276662
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2-bromocycloheptan-1-one
CID 544279
cyclohepten-1-yl(cyclopentyl)methanol
CID 62078752
2-bromo-N-(1-cyclohexylethyl)propanamide
CID 107905148
N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide
CID 21343966
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
2-cyclopentyl-3-oxo-3-phenylpropanoic acid
CID 174799211
di(cyclohexadecyl)methylcyclohexadecane
CID 175406938
1,2-di(cycloheptyl)-1-(cyclooctatetraenyl)-2-cyclooctylhydrazine
CID 123913628
2-cyclohexyl-2-hydroxy-1-(4-propan-2-ylphenyl)ethanone
CID 103457516

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone?
The IUPAC name of 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone (CID 143179118) is 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone.
What is the SMILES notation for 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone?
The canonical SMILES for 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone is O=C(C1=C/C=C\C=C/C=C\1)C(Br)C1CCCCCC1.
What is the InChIKey of 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone?
The InChIKey is JEEMRIXGGUFQCJ-CJLQWKEMSA-N. The full InChI is InChI=1S/C17H21BrO/c18-16(14-10-6-4-5-7-11-14)17(19)15-12-8-2-1-3-9-13-15/h1-3,8-9,12-14,16H,4-7,10-11H2/b2-1-,3-1-,8-2-,9-3-,12-8-,13-9-,15-12+,15-13+.
What are the key properties of 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone?
2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone has a molecular weight of 321.26 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-cycloheptyl-1-(cyclooctatetraenyl)ethanone is sourced from PubChem (CID 143179118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).