2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride

C8H14ClNO2 — CID 71758626

IUPAC2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride
SMILESCN1CCC(=CC(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-9-4-2-7(3-5-9)6-8(10)11;/h6H,2-5H2,1H3,(H,10,11);1H
InChIKeyVQSGTIIUBKWDJW-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.14
Rot. Bonds1

About 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride

2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride (PubChem CID 71758626) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride
PubChem CID71758626
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride
SMILESCN1CCC(=CC(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-9-4-2-7(3-5-9)6-8(10)11;/h6H,2-5H2,1H3,(H,10,11);1H
InChIKeyVQSGTIIUBKWDJW-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride?
The IUPAC name of 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride (CID 71758626) is 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride?
The canonical SMILES for 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride is CN1CCC(=CC(=O)O)CC1.Cl.
What is the InChIKey of 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride?
The InChIKey is VQSGTIIUBKWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-9-4-2-7(3-5-9)6-8(10)11;/h6H,2-5H2,1H3,(H,10,11);1H.
What are the key properties of 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride?
2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-ylidene)acetic acid;hydrochloride is sourced from PubChem (CID 71758626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).