3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

C17H14N2O — CID 80523817

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCC2)c1cccnc1
InChIInChI=1S/C17H14N2O/c18-10-16(15-5-2-8-19-11-15)17(20)14-7-6-12-3-1-4-13(12)9-14/h2,5-9,11,16H,1,3-4H2
InChIKeyJZBIFKZELVVNBR-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.06
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 80523817) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID80523817
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc2c(c1)CCC2)c1cccnc1
InChIInChI=1S/C17H14N2O/c18-10-16(15-5-2-8-19-11-15)17(20)14-7-6-12-3-1-4-13(12)9-14/h2,5-9,11,16H,1,3-4H2
InChIKeyJZBIFKZELVVNBR-UHFFFAOYSA-N
XLogP3.06
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzoylpyridine
CID 26731
2-(Pyridin-2-yl)-1H-indene-1,3(2H)-dione
CID 238065
Prt-4165
CID 207893
(e)-2-(Pyridin-2-ylmethylene)-2,3-dihydro-1h-inden-1-one
CID 6526506
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
2-(3-Pyridylmethylene)-1-indanone
CID 5476631
5-Pyridin-3-yl-2,3-dihydro-1H-inden-1-one
CID 18407230
2-(pyridin-4-yl)-2,3-dihydro-1H-indene-1,3-dione
CID 694901
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
1(2H)-Naphthalenone, 3,4-dihydro-2-(3-pyridylmethylene)-
CID 1550302
3,4-Dihydro-2-(4-pyridylmethyl)-1(2H)-naphthalenone
CID 3346379
1-Phenyl-3-(4-pyridinyl)-2-propen-1-one
CID 5357476

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 80523817) is 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is N#CC(C(=O)c1ccc2c(c1)CCC2)c1cccnc1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is JZBIFKZELVVNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c18-10-16(15-5-2-8-19-11-15)17(20)14-7-6-12-3-1-4-13(12)9-14/h2,5-9,11,16H,1,3-4H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile has a molecular weight of 262.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 80523817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).