3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile

C14H17NO — CID 59542284

IUPAC3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile
SMILESCC1(CCC#N)Cc2ccccc2C1(C)O
InChIInChI=1S/C14H17NO/c1-13(8-5-9-15)10-11-6-3-4-7-12(11)14(13,2)16/h3-4,6-7,16H,5,8,10H2,1-2H3
InChIKeyBCISIMSCGFDIDS-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.76
Rot. Bonds2

About 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile

3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile (PubChem CID 59542284) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile
PubChem CID59542284
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile
SMILESCC1(CCC#N)Cc2ccccc2C1(C)O
InChIInChI=1S/C14H17NO/c1-13(8-5-9-15)10-11-6-3-4-7-12(11)14(13,2)16/h3-4,6-7,16H,5,8,10H2,1-2H3
InChIKeyBCISIMSCGFDIDS-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile?
The IUPAC name of 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile (CID 59542284) is 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile?
The canonical SMILES for 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile is CC1(CCC#N)Cc2ccccc2C1(C)O.
What is the InChIKey of 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile?
The InChIKey is BCISIMSCGFDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-13(8-5-9-15)10-11-6-3-4-7-12(11)14(13,2)16/h3-4,6-7,16H,5,8,10H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile?
3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile has a molecular weight of 215.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,3-dimethyl-1H-inden-2-yl)propanenitrile is sourced from PubChem (CID 59542284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).