3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride

C11H14ClNO2 — CID 47000607

IUPAC3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyXWACDLCRNLYUCN-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.90
Rot. Bonds3

About 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride

3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride (PubChem CID 47000607) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride
PubChem CID47000607
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1Cc2ccccc2C1
InChIInChI=1S/C11H13NO2.ClH/c13-11(14)5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKeyXWACDLCRNLYUCN-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride (CID 47000607) is 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCN1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride?
The InChIKey is XWACDLCRNLYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c13-11(14)5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2,(H,13,14);1H.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride?
3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 47000607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).