2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride

C9H9ClN2 — CID 50999318

IUPAC2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CNC2
InChIInChI=1S/C9H8N2.ClH/c10-4-7-1-2-8-5-11-6-9(8)3-7;/h1-3,11H,5-6H2;1H
InChIKeyDIGADCVKPVECTM-UHFFFAOYSA-N
MW180.64 g/mol
LogP1.58
Rot. Bonds

About 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride

2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride (PubChem CID 50999318) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride
PubChem CID50999318
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)CNC2
InChIInChI=1S/C9H8N2.ClH/c10-4-7-1-2-8-5-11-6-9(8)3-7;/h1-3,11H,5-6H2;1H
InChIKeyDIGADCVKPVECTM-UHFFFAOYSA-N
XLogP1.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride?
The IUPAC name of 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride (CID 50999318) is 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride?
The canonical SMILES for 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride is Cl.N#Cc1ccc2c(c1)CNC2.
What is the InChIKey of 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride?
The InChIKey is DIGADCVKPVECTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.ClH/c10-4-7-1-2-8-5-11-6-9(8)3-7;/h1-3,11H,5-6H2;1H.
What are the key properties of 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride?
2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride has a molecular weight of 180.64 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 50999318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).