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

C10H12ClNO2 — CID 47000606

IUPAC2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1Cc2ccccc2C1
InChIInChI=1S/C10H11NO2.ClH/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11;/h1-4H,5-7H2,(H,12,13);1H
InChIKeyXVRCBRCRFHAKBR-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.51
Rot. Bonds2

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

2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride (PubChem CID 47000606) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride
PubChem CID47000606
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1Cc2ccccc2C1
InChIInChI=1S/C10H11NO2.ClH/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11;/h1-4H,5-7H2,(H,12,13);1H
InChIKeyXVRCBRCRFHAKBR-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride (CID 47000606) is 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride is Cl.O=C(O)CN1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride?
The InChIKey is XVRCBRCRFHAKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11;/h1-4H,5-7H2,(H,12,13);1H.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride?
2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 47000606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).