(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride

C6H10ClNO2 — CID 11768890

IUPAC(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride
SMILESO=C(O)[C@@H]1CC=CC[NH2+]1.[Cl-]
InChIInChI=1S/C6H9NO2.ClH/c8-6(9)5-3-1-2-4-7-5;/h1-2,5,7H,3-4H2,(H,8,9);1H/t5-;/m0./s1
InChIKeyALPNLNQINLZHGM-JEDNCBNOSA-N
MW163.60 g/mol
LogP-4.03
Rot. Bonds1

About (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride

(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride (PubChem CID 11768890) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride.

Molecular Properties

Compound Name(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride
PubChem CID11768890
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Name(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride
SMILESO=C(O)[C@@H]1CC=CC[NH2+]1.[Cl-]
InChIInChI=1S/C6H9NO2.ClH/c8-6(9)5-3-1-2-4-7-5;/h1-2,5,7H,3-4H2,(H,8,9);1H/t5-;/m0./s1
InChIKeyALPNLNQINLZHGM-JEDNCBNOSA-N
XLogP-4.03
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 5-4.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride?
The IUPAC name of (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride (CID 11768890) is (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride.
What is the SMILES notation for (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride?
The canonical SMILES for (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride is O=C(O)[C@@H]1CC=CC[NH2+]1.[Cl-].
What is the InChIKey of (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride?
The InChIKey is ALPNLNQINLZHGM-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H9NO2.ClH/c8-6(9)5-3-1-2-4-7-5;/h1-2,5,7H,3-4H2,(H,8,9);1H/t5-;/m0./s1.
What are the key properties of (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride?
(2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride has a molecular weight of 163.60 g/mol, XLogP of -4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylic acid chloride is sourced from PubChem (CID 11768890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).