1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone

C14H19BrNO+ — CID 2392944

IUPAC1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO/c1-11-6-8-16(9-7-11)10-14(17)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3/p+1
InChIKeyVNWQYMFVXVKVHJ-UHFFFAOYSA-O
MW297.22 g/mol
LogP1.95
Rot. Bonds3

About 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone

1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 2392944) has the molecular formula C14H19BrNO+ and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID2392944
Molecular FormulaC14H19BrNO+
Molecular Weight297.22 g/mol
Exact Mass296.06
IUPAC Name1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO/c1-11-6-8-16(9-7-11)10-14(17)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3/p+1
InChIKeyVNWQYMFVXVKVHJ-UHFFFAOYSA-O
XLogP1.95
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2404153
1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 2473535
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
1-(2-bromophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219429
3-[2-(2-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53436282
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 4519184
1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone
CID 64636006
1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrrolidin-2-one
CID 63102277
2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513632
1-(2-bromophenyl)-2-[cyclopropylmethyl(methyl)amino]ethanone
CID 60984093
1-(2-bromophenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83220282

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone (CID 2392944) is 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone is CC1CC[NH+](CC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is VNWQYMFVXVKVHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrNO/c1-11-6-8-16(9-7-11)10-14(17)12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3/p+1.
What are the key properties of 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone?
1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 297.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 2392944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).