1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide

C9H16BrNO — CID 87618689

IUPAC1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide
SMILESC=CC[N+]1(C)CCC(=O)CC1.[Br-]
InChIInChI=1S/C9H16NO.BrH/c1-3-6-10(2)7-4-9(11)5-8-10;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyJPRDNDYZLRWAFV-UHFFFAOYSA-M
MW234.14 g/mol
LogP-2.01
Rot. Bonds2

About 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide

1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide (PubChem CID 87618689) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide.

Molecular Properties

Compound Name1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide
PubChem CID87618689
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide
SMILESC=CC[N+]1(C)CCC(=O)CC1.[Br-]
InChIInChI=1S/C9H16NO.BrH/c1-3-6-10(2)7-4-9(11)5-8-10;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyJPRDNDYZLRWAFV-UHFFFAOYSA-M
XLogP-2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide?
The IUPAC name of 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide (CID 87618689) is 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide.
What is the SMILES notation for 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide?
The canonical SMILES for 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide is C=CC[N+]1(C)CCC(=O)CC1.[Br-].
What is the InChIKey of 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide?
The InChIKey is JPRDNDYZLRWAFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16NO.BrH/c1-3-6-10(2)7-4-9(11)5-8-10;/h3H,1,4-8H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide?
1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide has a molecular weight of 234.14 g/mol, XLogP of -2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide is sourced from PubChem (CID 87618689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).