6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one

C16H21BrO2 — CID 67096197

IUPAC6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
SMILESCCCC1(c2cccc(OC)c2)CCCC(Br)C1=O
InChIInChI=1S/C16H21BrO2/c1-3-9-16(10-5-8-14(17)15(16)18)12-6-4-7-13(11-12)19-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3
InChIKeyKOIKCBKXPQTSOE-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.25
Rot. Bonds4

About 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one

6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one (PubChem CID 67096197) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one.

Molecular Properties

Compound Name6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
PubChem CID67096197
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one
SMILESCCCC1(c2cccc(OC)c2)CCCC(Br)C1=O
InChIInChI=1S/C16H21BrO2/c1-3-9-16(10-5-8-14(17)15(16)18)12-6-4-7-13(11-12)19-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3
InChIKeyKOIKCBKXPQTSOE-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-butyl-3-(3-methoxyphenyl)azetidin-2-one
CID 125485596
ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
CID 12838404
2-(3-methoxyphenyl)-2-propylazetidine
CID 115058563
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
CID 23345431
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
(1R,5R)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonan-9-one
CID 16756620
(5aR,8aR)-5a-(3-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-1-one
CID 70607710
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
1-(3-methoxyphenyl)-2-methylcyclopentan-1-amine
CID 79679338
1-(3-methoxyphenyl)-3,3-dipropylcyclobutan-1-amine
CID 65005245
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
N-[[1-(3-methoxyphenyl)-2-methylcyclopentyl]methyl]cyclopropanamine
CID 79679358

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one?
The IUPAC name of 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one (CID 67096197) is 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one.
What is the SMILES notation for 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one?
The canonical SMILES for 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one is CCCC1(c2cccc(OC)c2)CCCC(Br)C1=O.
What is the InChIKey of 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one?
The InChIKey is KOIKCBKXPQTSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-9-16(10-5-8-14(17)15(16)18)12-6-4-7-13(11-12)19-2/h4,6-7,11,14H,3,5,8-10H2,1-2H3.
What are the key properties of 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one?
6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one has a molecular weight of 325.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methoxyphenyl)-2-propylcyclohexan-1-one is sourced from PubChem (CID 67096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).