3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile

C14H14N2O — CID 25197532

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESN#CC1CCC(c2ccc3c(c2)CCC3)=NO1
InChIInChI=1S/C14H14N2O/c15-9-13-6-7-14(16-17-13)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13H,1-3,6-7H2
InChIKeyORAGRYDIQROYBE-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.58
Rot. Bonds1

About 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile

3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile (PubChem CID 25197532) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile
PubChem CID25197532
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESN#CC1CCC(c2ccc3c(c2)CCC3)=NO1
InChIInChI=1S/C14H14N2O/c15-9-13-6-7-14(16-17-13)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13H,1-3,6-7H2
InChIKeyORAGRYDIQROYBE-UHFFFAOYSA-N
XLogP2.58
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile (CID 25197532) is 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile is N#CC1CCC(c2ccc3c(c2)CCC3)=NO1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The InChIKey is ORAGRYDIQROYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-9-13-6-7-14(16-17-13)12-5-4-10-2-1-3-11(10)8-12/h4-5,8,13H,1-3,6-7H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
3-(2,3-dihydro-1H-inden-5-yl)-5,6-dihydro-4H-oxazine-6-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.58, 1 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)-5,6-dihydro-4H-oxazine-6-carbonitrile is sourced from PubChem (CID 25197532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).