3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile

C12H13NO — CID 67081826

IUPAC3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
SMILESCC1(C)Cc2ccc(C#N)cc2C1O
InChIInChI=1S/C12H13NO/c1-12(2)6-9-4-3-8(7-13)5-10(9)11(12)14/h3-5,11,14H,6H2,1-2H3
InChIKeyNKAXBDRWCZWDCH-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.17
Rot. Bonds

About 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile

3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile (PubChem CID 67081826) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
PubChem CID67081826
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
SMILESCC1(C)Cc2ccc(C#N)cc2C1O
InChIInChI=1S/C12H13NO/c1-12(2)6-9-4-3-8(7-13)5-10(9)11(12)14/h3-5,11,14H,6H2,1-2H3
InChIKeyNKAXBDRWCZWDCH-UHFFFAOYSA-N
XLogP2.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile (CID 67081826) is 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile is CC1(C)Cc2ccc(C#N)cc2C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile?
The InChIKey is NKAXBDRWCZWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-12(2)6-9-4-3-8(7-13)5-10(9)11(12)14/h3-5,11,14H,6H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile?
3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 67081826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).