(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile

C11H11NO — CID 138980193

IUPAC(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile
SMILESC[C@@H]1[C@H](O)c2ccccc2[C@@H]1C#N
InChIInChI=1S/C11H11NO/c1-7-10(6-12)8-4-2-3-5-9(8)11(7)13/h2-5,7,10-11,13H,1H3/t7-,10+,11-/m0/s1
InChIKeyCIASNCQDWUDILO-XROYCOCOSA-N
MW173.22 g/mol
LogP1.98
Rot. Bonds

About (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile

(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile (PubChem CID 138980193) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile
PubChem CID138980193
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile
SMILESC[C@@H]1[C@H](O)c2ccccc2[C@@H]1C#N
InChIInChI=1S/C11H11NO/c1-7-10(6-12)8-4-2-3-5-9(8)11(7)13/h2-5,7,10-11,13H,1H3/t7-,10+,11-/m0/s1
InChIKeyCIASNCQDWUDILO-XROYCOCOSA-N
XLogP1.98
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Fluoren-9-ol
CID 74318
1-Indanol
CID 22819
(1S)-2,3-dihydro-1H-inden-1-ol
CID 6971242
(1R)-2,3-dihydro-1H-inden-1-ol
CID 6971243
(3S)-3-hydroxy-3-phenylpropanenitrile
CID 11084031
3-Hydroxy-3-phenylpropanenitrile
CID 86524
(3R)-3-hydroxy-3-phenylpropanenitrile
CID 10130035
2-Hydroxy-2-[4-(propan-2-yl)phenyl]acetonitrile
CID 14293609
7-methyl-2,3-dihydro-1H-inden-1-ol
CID 23082867
(1S,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-ol
CID 102085537
1-(hydroxymethyl)-2,3-dihydro-1H-inden-1-ol
CID 82713430
(1S)-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 47003503

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile?
The IUPAC name of (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile (CID 138980193) is (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile.
What is the SMILES notation for (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile?
The canonical SMILES for (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile is C[C@@H]1[C@H](O)c2ccccc2[C@@H]1C#N.
What is the InChIKey of (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile?
The InChIKey is CIASNCQDWUDILO-XROYCOCOSA-N. The full InChI is InChI=1S/C11H11NO/c1-7-10(6-12)8-4-2-3-5-9(8)11(7)13/h2-5,7,10-11,13H,1H3/t7-,10+,11-/m0/s1.
What are the key properties of (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile?
(1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile has a molecular weight of 173.22 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 138980193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).