3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile

C18H15NO — CID 59542257

IUPAC3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile
SMILESN#CCCC1(c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C18H15NO/c19-12-6-11-18(15-8-2-1-3-9-15)13-14-7-4-5-10-16(14)17(18)20/h1-5,7-10H,6,11,13H2
InChIKeyUXHRKVDKUDHIQX-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.67
Rot. Bonds3

About 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile

3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile (PubChem CID 59542257) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile
PubChem CID59542257
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile
SMILESN#CCCC1(c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C18H15NO/c19-12-6-11-18(15-8-2-1-3-9-15)13-14-7-4-5-10-16(14)17(18)20/h1-5,7-10H,6,11,13H2
InChIKeyUXHRKVDKUDHIQX-UHFFFAOYSA-N
XLogP3.67
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile?
The IUPAC name of 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile (CID 59542257) is 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile?
The canonical SMILES for 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile is N#CCCC1(c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile?
The InChIKey is UXHRKVDKUDHIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c19-12-6-11-18(15-8-2-1-3-9-15)13-14-7-4-5-10-16(14)17(18)20/h1-5,7-10H,6,11,13H2.
What are the key properties of 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile?
3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile has a molecular weight of 261.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-phenyl-1H-inden-2-yl)propanenitrile is sourced from PubChem (CID 59542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).