2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile

C14H18N2 — CID 82164159

IUPAC2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(c1)CN(CC#N)C2
InChIInChI=1S/C14H18N2/c1-14(2,3)13-5-4-11-9-16(7-6-15)10-12(11)8-13/h4-5,8H,7,9-10H2,1-3H3
InChIKeyFEQIUDFCBBVEKB-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.82
Rot. Bonds1

About 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile

2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile (PubChem CID 82164159) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile
PubChem CID82164159
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile
SMILESCC(C)(C)c1ccc2c(c1)CN(CC#N)C2
InChIInChI=1S/C14H18N2/c1-14(2,3)13-5-4-11-9-16(7-6-15)10-12(11)8-13/h4-5,8H,7,9-10H2,1-3H3
InChIKeyFEQIUDFCBBVEKB-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.82
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-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile?
The IUPAC name of 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile (CID 82164159) is 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile is CC(C)(C)c1ccc2c(c1)CN(CC#N)C2.
What is the InChIKey of 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile?
The InChIKey is FEQIUDFCBBVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-14(2,3)13-5-4-11-9-16(7-6-15)10-12(11)8-13/h4-5,8H,7,9-10H2,1-3H3.
What are the key properties of 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile?
2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,3-dihydroisoindol-2-yl)acetonitrile is sourced from PubChem (CID 82164159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).