3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride

C14H17ClN2O3 — CID 140691699

IUPAC3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccc2c1C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C14H16N2O3.ClH/c17-13-12-9(2-1-3-11(12)14(18)19)8-16(13)10-4-6-15-7-5-10;/h1-3,10,15H,4-8H2,(H,18,19);1H
InChIKeyKMLQJNMOKBITMT-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.51
Rot. Bonds2

About 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride

3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride (PubChem CID 140691699) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride
PubChem CID140691699
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cccc2c1C(=O)N(C1CCNCC1)C2
InChIInChI=1S/C14H16N2O3.ClH/c17-13-12-9(2-1-3-11(12)14(18)19)8-16(13)10-4-6-15-7-5-10;/h1-3,10,15H,4-8H2,(H,18,19);1H
InChIKeyKMLQJNMOKBITMT-UHFFFAOYSA-N
XLogP1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride (CID 140691699) is 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cccc2c1C(=O)N(C1CCNCC1)C2.
What is the InChIKey of 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride?
The InChIKey is KMLQJNMOKBITMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.ClH/c17-13-12-9(2-1-3-11(12)14(18)19)8-16(13)10-4-6-15-7-5-10;/h1-3,10,15H,4-8H2,(H,18,19);1H.
What are the key properties of 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride?
3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride has a molecular weight of 296.75 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 140691699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).