2H-isoindole-5-carboxylic acid;dihydrochloride

C9H9Cl2NO2 — CID 172725668

IUPAC2H-isoindole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c[nH]cc2c1
InChIInChI=1S/C9H7NO2.2ClH/c11-9(12)6-1-2-7-4-10-5-8(7)3-6;;/h1-5,10H,(H,11,12);2*1H
InChIKeyHCPMJKFTJVRSNL-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.71
Rot. Bonds1

About 2H-isoindole-5-carboxylic acid;dihydrochloride

2H-isoindole-5-carboxylic acid;dihydrochloride (PubChem CID 172725668) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is 2H-isoindole-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2H-isoindole-5-carboxylic acid;dihydrochloride
PubChem CID172725668
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name2H-isoindole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc2c[nH]cc2c1
InChIInChI=1S/C9H7NO2.2ClH/c11-9(12)6-1-2-7-4-10-5-8(7)3-6;;/h1-5,10H,(H,11,12);2*1H
InChIKeyHCPMJKFTJVRSNL-UHFFFAOYSA-N
XLogP2.71
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2H-isoindole-5-carboxylic acid;dihydrochloride?
The IUPAC name of 2H-isoindole-5-carboxylic acid;dihydrochloride (CID 172725668) is 2H-isoindole-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2H-isoindole-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 2H-isoindole-5-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc2c[nH]cc2c1.
What is the InChIKey of 2H-isoindole-5-carboxylic acid;dihydrochloride?
The InChIKey is HCPMJKFTJVRSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.2ClH/c11-9(12)6-1-2-7-4-10-5-8(7)3-6;;/h1-5,10H,(H,11,12);2*1H.
What are the key properties of 2H-isoindole-5-carboxylic acid;dihydrochloride?
2H-isoindole-5-carboxylic acid;dihydrochloride has a molecular weight of 234.08 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoindole-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 172725668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).