2-(1,3-dihydroisoindol-2-yl)acetonitrile

C10H10N2 — CID 22164874

IUPAC2-(1,3-dihydroisoindol-2-yl)acetonitrile
SMILESN#CCN1Cc2ccccc2C1
InChIInChI=1S/C10H10N2/c11-5-6-12-7-9-3-1-2-4-10(9)8-12/h1-4H,6-8H2
InChIKeyJLNSBCXKCGNWCM-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.53
Rot. Bonds1

About 2-(1,3-dihydroisoindol-2-yl)acetonitrile

2-(1,3-dihydroisoindol-2-yl)acetonitrile (PubChem CID 22164874) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)acetonitrile
PubChem CID22164874
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-(1,3-dihydroisoindol-2-yl)acetonitrile
SMILESN#CCN1Cc2ccccc2C1
InChIInChI=1S/C10H10N2/c11-5-6-12-7-9-3-1-2-4-10(9)8-12/h1-4H,6-8H2
InChIKeyJLNSBCXKCGNWCM-UHFFFAOYSA-N
XLogP1.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)acetonitrile?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)acetonitrile (CID 22164874) is 2-(1,3-dihydroisoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)acetonitrile is N#CCN1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)acetonitrile?
The InChIKey is JLNSBCXKCGNWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c11-5-6-12-7-9-3-1-2-4-10(9)8-12/h1-4H,6-8H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)acetonitrile?
2-(1,3-dihydroisoindol-2-yl)acetonitrile has a molecular weight of 158.20 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)acetonitrile is sourced from PubChem (CID 22164874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).