(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride

C13H17Cl2NO2 — CID 44660313

IUPAC(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
SMILESC[NH+]1CCCC(OC(=O)c2ccccc2Cl)C1.[Cl-]
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H
InChIKeyVMAISMYVDNWQFF-UHFFFAOYSA-N
MW290.19 g/mol
LogP-1.82
Rot. Bonds2

About (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride

(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride (PubChem CID 44660313) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
PubChem CID44660313
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
SMILESC[NH+]1CCCC(OC(=O)c2ccccc2Cl)C1.[Cl-]
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H
InChIKeyVMAISMYVDNWQFF-UHFFFAOYSA-N
XLogP-1.82
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
CID 2375493
cyclohexyl 3-chloro-2-fluorobenzoate
CID 91722751
[(2R,4S,5R)-1,2,5-trimethylpiperidin-1-ium-4-yl] 2-chlorobenzoate
CID 7065935
cyclobutyl 2-(methylamino)benzoate
CID 62217404
cyclopentyl 2-(methylamino)benzoate
CID 61278607
(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
CID 44656295
cyclohexyl 2-(methylamino)benzoate
CID 61278808

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride (CID 44660313) is (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride is C[NH+]1CCCC(OC(=O)c2ccccc2Cl)C1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride?
The InChIKey is VMAISMYVDNWQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14;/h2-3,6-7,10H,4-5,8-9H2,1H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride?
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride has a molecular weight of 290.19 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride is sourced from PubChem (CID 44660313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).