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

C12H12N4O — CID 19746180

IUPAC3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2C(N=[N+]=[N-])C1O
InChIInChI=1S/C12H12N4O/c1-12(2)9-4-3-7(6-13)5-8(9)10(11(12)17)15-16-14/h3-5,10-11,17H,1-2H3
InChIKeyZLUJMKMILGPBQX-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.56
Rot. Bonds1

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

3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile (PubChem CID 19746180) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile
PubChem CID19746180
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2C(N=[N+]=[N-])C1O
InChIInChI=1S/C12H12N4O/c1-12(2)9-4-3-7(6-13)5-8(9)10(11(12)17)15-16-14/h3-5,10-11,17H,1-2H3
InChIKeyZLUJMKMILGPBQX-UHFFFAOYSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 67081826
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CID 70411192
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
CID 146034973
(3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 131140735
(2R,4S,5S)-5-azido-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-triene-11-carbonitrile
CID 130317399
2-hydroxy-3,3-dimethyl-1-(2-oxopiperidin-1-yl)-1,2-dihydroindene-5-carbonitrile
CID 14896398
3-methyl-2,3-dihydro-1H-isoindole-5-carbonitrile
CID 83980258
1,1,3,3-tetramethyl-2-oxoindene-5-carbonitrile
CID 71342098
(1R,3R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
CID 76961841
(3S,4R)-4-[4-(4-chlorophenyl)piperazin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835250
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943

Frequently Asked Questions

What is the IUPAC name of 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile?
The IUPAC name of 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile (CID 19746180) is 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile is CC1(C)c2ccc(C#N)cc2C(N=[N+]=[N-])C1O.
What is the InChIKey of 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile?
The InChIKey is ZLUJMKMILGPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-12(2)9-4-3-7(6-13)5-8(9)10(11(12)17)15-16-14/h3-5,10-11,17H,1-2H3.
What are the key properties of 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile?
3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-hydroxy-1,1-dimethyl-2,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 19746180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).