(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride

C7H12ClNO2 — CID 126845816

IUPAC(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride
SMILESCl.O=C(O)/C=C1/CCCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H/b6-4-;
InChIKeyPJDFJNPXQLYUNG-YHSAGPEESA-N
MW177.63 g/mol
LogP0.80
Rot. Bonds1

About (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride

(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride (PubChem CID 126845816) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride
PubChem CID126845816
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride
SMILESCl.O=C(O)/C=C1/CCCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H/b6-4-;
InChIKeyPJDFJNPXQLYUNG-YHSAGPEESA-N
XLogP0.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.80
H-Bond Donors ≤ 52
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 (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride?
The IUPAC name of (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride (CID 126845816) is (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride.
What is the SMILES notation for (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride?
The canonical SMILES for (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride is Cl.O=C(O)/C=C1/CCCNC1.
What is the InChIKey of (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride?
The InChIKey is PJDFJNPXQLYUNG-YHSAGPEESA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h4,8H,1-3,5H2,(H,9,10);1H/b6-4-;.
What are the key properties of (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride?
(2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-piperidin-3-ylideneacetic acid;hydrochloride is sourced from PubChem (CID 126845816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).