bromo 1-methylpiperidin-1-ium-4-carboxylate

C7H13BrNO2+ — CID 163979354

IUPACbromo 1-methylpiperidin-1-ium-4-carboxylate
SMILESC[NH+]1CCC(C(=O)OBr)CC1
InChIInChI=1S/C7H12BrNO2/c1-9-4-2-6(3-5-9)7(10)11-8/h6H,2-5H2,1H3/p+1
InChIKeySWZSRQISRVQRLZ-UHFFFAOYSA-O
MW223.09 g/mol
LogP-0.24
Rot. Bonds1

About bromo 1-methylpiperidin-1-ium-4-carboxylate

bromo 1-methylpiperidin-1-ium-4-carboxylate (PubChem CID 163979354) has the molecular formula C7H13BrNO2+ and a molecular weight of 223.09 g/mol. Its IUPAC name is bromo 1-methylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namebromo 1-methylpiperidin-1-ium-4-carboxylate
PubChem CID163979354
Molecular FormulaC7H13BrNO2+
Molecular Weight223.09 g/mol
Exact Mass222.01
IUPAC Namebromo 1-methylpiperidin-1-ium-4-carboxylate
SMILESC[NH+]1CCC(C(=O)OBr)CC1
InChIInChI=1S/C7H12BrNO2/c1-9-4-2-6(3-5-9)7(10)11-8/h6H,2-5H2,1H3/p+1
InChIKeySWZSRQISRVQRLZ-UHFFFAOYSA-O
XLogP-0.24
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.09
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bromo 1-methylpiperidin-1-ium-4-carboxylate?
The IUPAC name of bromo 1-methylpiperidin-1-ium-4-carboxylate (CID 163979354) is bromo 1-methylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for bromo 1-methylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for bromo 1-methylpiperidin-1-ium-4-carboxylate is C[NH+]1CCC(C(=O)OBr)CC1.
What is the InChIKey of bromo 1-methylpiperidin-1-ium-4-carboxylate?
The InChIKey is SWZSRQISRVQRLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12BrNO2/c1-9-4-2-6(3-5-9)7(10)11-8/h6H,2-5H2,1H3/p+1.
What are the key properties of bromo 1-methylpiperidin-1-ium-4-carboxylate?
bromo 1-methylpiperidin-1-ium-4-carboxylate has a molecular weight of 223.09 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 1-methylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 163979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).