4-(1,3-dihydroisoindol-2-yl)butanenitrile

C12H14N2 — CID 62205378

IUPAC4-(1,3-dihydroisoindol-2-yl)butanenitrile
SMILESN#CCCCN1Cc2ccccc2C1
InChIInChI=1S/C12H14N2/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,8-10H2
InChIKeyOGHRBQBNDLBFOR-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.31
Rot. Bonds3

About 4-(1,3-dihydroisoindol-2-yl)butanenitrile

4-(1,3-dihydroisoindol-2-yl)butanenitrile (PubChem CID 62205378) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)butanenitrile
PubChem CID62205378
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name4-(1,3-dihydroisoindol-2-yl)butanenitrile
SMILESN#CCCCN1Cc2ccccc2C1
InChIInChI=1S/C12H14N2/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,8-10H2
InChIKeyOGHRBQBNDLBFOR-UHFFFAOYSA-N
XLogP2.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)butanenitrile?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)butanenitrile (CID 62205378) is 4-(1,3-dihydroisoindol-2-yl)butanenitrile.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)butanenitrile?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)butanenitrile is N#CCCCN1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)butanenitrile?
The InChIKey is OGHRBQBNDLBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,8-10H2.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)butanenitrile?
4-(1,3-dihydroisoindol-2-yl)butanenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)butanenitrile is sourced from PubChem (CID 62205378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).