(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile

C13H13NO — CID 143493984

IUPAC(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
SMILESC[C@H]1c2cc(C#N)ccc2C[C@]1(C)C=O
InChIInChI=1S/C13H13NO/c1-9-12-5-10(7-14)3-4-11(12)6-13(9,2)8-15/h3-5,8-9H,6H2,1-2H3/t9-,13+/m0/s1
InChIKeyQWZVTOAATLDERP-TVQRCGJNSA-N
MW199.25 g/mol
LogP2.42
Rot. Bonds1

About (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile

(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile (PubChem CID 143493984) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
PubChem CID143493984
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
SMILESC[C@H]1c2cc(C#N)ccc2C[C@]1(C)C=O
InChIInChI=1S/C13H13NO/c1-9-12-5-10(7-14)3-4-11(12)6-13(9,2)8-15/h3-5,8-9H,6H2,1-2H3/t9-,13+/m0/s1
InChIKeyQWZVTOAATLDERP-TVQRCGJNSA-N
XLogP2.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258
2-(2,4-dimethylpentyl)-3-formyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 144584283
N-[(1R,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]methanesulfonamide
CID 69041260
N-(7-cyano-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl)benzamide
CID 54111455
(2S,3S)-3-(4-cyanophenyl)-2-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 71187619
5,6-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 118900077
11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
CID 10243781
5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
CID 102408738
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
2-[(1S,2S)-6-cyano-2-methyl-1-phenyl-1,3-dihydroinden-2-yl]-N-(methylcarbamoyl)acetamide
CID 71187598
6-cyano-2-methyl-N-(1,3,4-thiadiazol-2-yl)-1-thiophen-2-yl-1,3-dihydroindene-2-carboxamide
CID 69041615

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile?
The IUPAC name of (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile (CID 143493984) is (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile?
The canonical SMILES for (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile is C[C@H]1c2cc(C#N)ccc2C[C@]1(C)C=O.
What is the InChIKey of (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile?
The InChIKey is QWZVTOAATLDERP-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-12-5-10(7-14)3-4-11(12)6-13(9,2)8-15/h3-5,8-9H,6H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile?
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile has a molecular weight of 199.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 143493984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).