2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile

C14H17NO — CID 79131068

IUPAC2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCCC(C)(O)C1(C#N)Cc2ccccc2C1
InChIInChI=1S/C14H17NO/c1-3-13(2,16)14(10-15)8-11-6-4-5-7-12(11)9-14/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGFVMGZHTNUVELG-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.46
Rot. Bonds2

About 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile

2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile (PubChem CID 79131068) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile
PubChem CID79131068
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile
SMILESCCC(C)(O)C1(C#N)Cc2ccccc2C1
InChIInChI=1S/C14H17NO/c1-3-13(2,16)14(10-15)8-11-6-4-5-7-12(11)9-14/h4-7,16H,3,8-9H2,1-2H3
InChIKeyGFVMGZHTNUVELG-UHFFFAOYSA-N
XLogP2.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The IUPAC name of 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile (CID 79131068) is 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile.
What is the SMILES notation for 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The canonical SMILES for 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile is CCC(C)(O)C1(C#N)Cc2ccccc2C1.
What is the InChIKey of 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile?
The InChIKey is GFVMGZHTNUVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-13(2,16)14(10-15)8-11-6-4-5-7-12(11)9-14/h4-7,16H,3,8-9H2,1-2H3.
What are the key properties of 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile?
2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile is sourced from PubChem (CID 79131068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).