3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride

C9H8ClNO3 — CID 70554924

IUPAC3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1Cc2ccccc2C1=O
InChIInChI=1S/C9H7NO3.ClH/c11-8-7-4-2-1-3-6(7)5-10(8)9(12)13;/h1-4H,5H2,(H,12,13);1H
InChIKeySQCOLYFFIIMZFL-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.74
Rot. Bonds

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

3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride (PubChem CID 70554924) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
PubChem CID70554924
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1Cc2ccccc2C1=O
InChIInChI=1S/C9H7NO3.ClH/c11-8-7-4-2-1-3-6(7)5-10(8)9(12)13;/h1-4H,5H2,(H,12,13);1H
InChIKeySQCOLYFFIIMZFL-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride (CID 70554924) is 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride is Cl.O=C(O)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride?
The InChIKey is SQCOLYFFIIMZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.ClH/c11-8-7-4-2-1-3-6(7)5-10(8)9(12)13;/h1-4H,5H2,(H,12,13);1H.
What are the key properties of 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride?
3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride has a molecular weight of 213.62 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70554924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).