4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile

C13H11NO — CID 170799851

IUPAC4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
SMILESN#CCC=Cc1cccc2c1CCC2=O
InChIInChI=1S/C13H11NO/c14-9-2-1-4-10-5-3-6-12-11(10)7-8-13(12)15/h1,3-6H,2,7-8H2
InChIKeyJJJVDHGBXSNMRS-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.74
Rot. Bonds2

About 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile

4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile (PubChem CID 170799851) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile.

Molecular Properties

Compound Name4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
PubChem CID170799851
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
SMILESN#CCC=Cc1cccc2c1CCC2=O
InChIInChI=1S/C13H11NO/c14-9-2-1-4-10-5-3-6-12-11(10)7-8-13(12)15/h1,3-6H,2,7-8H2
InChIKeyJJJVDHGBXSNMRS-UHFFFAOYSA-N
XLogP2.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile?
The IUPAC name of 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile (CID 170799851) is 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile.
What is the SMILES notation for 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile?
The canonical SMILES for 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile is N#CCC=Cc1cccc2c1CCC2=O.
What is the InChIKey of 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile?
The InChIKey is JJJVDHGBXSNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c14-9-2-1-4-10-5-3-6-12-11(10)7-8-13(12)15/h1,3-6H,2,7-8H2.
What are the key properties of 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile?
4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile has a molecular weight of 197.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile is sourced from PubChem (CID 170799851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).