1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone

C18H23ClO — CID 123474982

IUPAC1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone
SMILESCC(=O)C1CC2CCC(CCl)C(c3ccccc3)(C2)C1
InChIInChI=1S/C18H23ClO/c1-13(20)15-9-14-7-8-17(12-19)18(10-14,11-15)16-5-3-2-4-6-16/h2-6,14-15,17H,7-12H2,1H3
InChIKeyMTTGXKGHFCYBJO-UHFFFAOYSA-N
MW290.83 g/mol
LogP4.58
Rot. Bonds3

About 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone

1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone (PubChem CID 123474982) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone.

Molecular Properties

Compound Name1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone
PubChem CID123474982
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone
SMILESCC(=O)C1CC2CCC(CCl)C(c3ccccc3)(C2)C1
InChIInChI=1S/C18H23ClO/c1-13(20)15-9-14-7-8-17(12-19)18(10-14,11-15)16-5-3-2-4-6-16/h2-6,14-15,17H,7-12H2,1H3
InChIKeyMTTGXKGHFCYBJO-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.58
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

(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 93484070
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carbonyl chloride
CID 13208107
1-[4-(chloromethyl)-2-phenyl-1,3-dioxolan-2-yl]ethanone
CID 134318301
4-(chloromethyl)-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
CID 12953546
trans-(1R,3R)-3-(1-phenylcyclopropyl)cyclopentane-1-carboxylic acid
CID 157371418
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590

Frequently Asked Questions

What is the IUPAC name of 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone?
The IUPAC name of 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone (CID 123474982) is 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone.
What is the SMILES notation for 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone?
The canonical SMILES for 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone is CC(=O)C1CC2CCC(CCl)C(c3ccccc3)(C2)C1.
What is the InChIKey of 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone?
The InChIKey is MTTGXKGHFCYBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-13(20)15-9-14-7-8-17(12-19)18(10-14,11-15)16-5-3-2-4-6-16/h2-6,14-15,17H,7-12H2,1H3.
What are the key properties of 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone?
1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone has a molecular weight of 290.83 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(chloromethyl)-1-phenyl-3-bicyclo[3.3.1]nonanyl]ethanone is sourced from PubChem (CID 123474982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).