2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile

C15H14N2O2 — CID 22763131

IUPAC2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile
SMILESN#CCN1C(=O)c2ccccc2C2(CCCC2)C1=O
InChIInChI=1S/C15H14N2O2/c16-9-10-17-13(18)11-5-1-2-6-12(11)15(14(17)19)7-3-4-8-15/h1-2,5-6H,3-4,7-8,10H2
InChIKeyMXUYMUNTJVWXBK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.00
Rot. Bonds1

About 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile

2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile (PubChem CID 22763131) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile.

Molecular Properties

Compound Name2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile
PubChem CID22763131
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile
SMILESN#CCN1C(=O)c2ccccc2C2(CCCC2)C1=O
InChIInChI=1S/C15H14N2O2/c16-9-10-17-13(18)11-5-1-2-6-12(11)15(14(17)19)7-3-4-8-15/h1-2,5-6H,3-4,7-8,10H2
InChIKeyMXUYMUNTJVWXBK-UHFFFAOYSA-N
XLogP2.00
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile?
The IUPAC name of 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile (CID 22763131) is 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile.
What is the SMILES notation for 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile?
The canonical SMILES for 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile is N#CCN1C(=O)c2ccccc2C2(CCCC2)C1=O.
What is the InChIKey of 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile?
The InChIKey is MXUYMUNTJVWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-9-10-17-13(18)11-5-1-2-6-12(11)15(14(17)19)7-3-4-8-15/h1-2,5-6H,3-4,7-8,10H2.
What are the key properties of 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile?
2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1',3'-dioxospiro[cyclopentane-1,4'-isoquinoline]-2'-yl)acetonitrile is sourced from PubChem (CID 22763131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).