2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile

C16H19NO2 — CID 79132504

IUPAC2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCC1CC(O)(C2(C#N)Cc3ccccc3C2)CCO1
InChIInChI=1S/C16H19NO2/c1-12-8-16(18,6-7-19-12)15(11-17)9-13-4-2-3-5-14(13)10-15/h2-5,12,18H,6-10H2,1H3
InChIKeyKHEZDTORAWWLON-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.23
Rot. Bonds1

About 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile

2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile (PubChem CID 79132504) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile
PubChem CID79132504
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCC1CC(O)(C2(C#N)Cc3ccccc3C2)CCO1
InChIInChI=1S/C16H19NO2/c1-12-8-16(18,6-7-19-12)15(11-17)9-13-4-2-3-5-14(13)10-15/h2-5,12,18H,6-10H2,1H3
InChIKeyKHEZDTORAWWLON-UHFFFAOYSA-N
XLogP2.23
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxyoxan-4-yl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79130072
2-(1-hydroxy-4-propylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79115116
2-(1-cyclopropyl-3-hydroxypyrrolidin-3-yl)-1,3-dihydroindene-2-carbonitrile
CID 79123783
2-(1-hydroxy-2,3-dimethylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79132874
1-(2-hydroxy-1,3-dihydroinden-2-yl)cyclooctane-1-carbonitrile
CID 80603084
3-ethyl-1-(2-hydroxy-1,3-dihydroinden-2-yl)cyclopentane-1-carbonitrile
CID 79129142
(2'R)-2'-methylspiro[1,3-dihydroindene-2,4'-oxolane]
CID 166439861
2-methyl-4,4-diphenyloxane
CID 152721447
3-(4-ethyl-1-hydroxycyclohexyl)-2,4-dihydrochromene-3-carbonitrile
CID 79116167
2-(1-hydroxy-2-methylsulfonylcyclopentyl)-1,3-dihydroindene-2-carbonitrile
CID 79123828
4-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-propyloxan-4-ol
CID 79123419
2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
CID 67091360

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile (CID 79132504) is 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile is CC1CC(O)(C2(C#N)Cc3ccccc3C2)CCO1.
What is the InChIKey of 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile?
The InChIKey is KHEZDTORAWWLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-12-8-16(18,6-7-19-12)15(11-17)9-13-4-2-3-5-14(13)10-15/h2-5,12,18H,6-10H2,1H3.
What are the key properties of 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile?
2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 79132504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).