3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile

C17H16N2O3 — CID 14511090

IUPAC3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cccnc2)C1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(20)15(21-12-4-3-7-19-10-12)13-8-11(9-18)5-6-14(13)22-17/h3-8,10,15-16,20H,1-2H3
InChIKeyHEHLJEXXYBNOHC-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.61
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14511090) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
PubChem CID14511090
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cccnc2)C1O
InChIInChI=1S/C17H16N2O3/c1-17(2)16(20)15(21-12-4-3-7-19-10-12)13-8-11(9-18)5-6-14(13)22-17/h3-8,10,15-16,20H,1-2H3
InChIKeyHEHLJEXXYBNOHC-UHFFFAOYSA-N
XLogP2.61
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[pyrazin-2-yl(pyridin-3-ylmethyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 18666828
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
CID 101189548
1-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(pyridin-3-ylmethyl)guanidine
CID 151654116
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835207
3-hydroxy-4-[(3-hydroxy-2-pyridinyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14798425
(3S,4R)-4-[(4-benzyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 15231579
N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 54023580
(3S,4R)-3-hydroxy-4-[[(1R,6S)-4-[(4-methoxyphenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10551399
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-(pyridin-3-ylamino)-3,4-dihydrochromene-6-carbonitrile
CID 10570174

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile (CID 14511090) is 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(Oc2cccnc2)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is HEHLJEXXYBNOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-17(2)16(20)15(21-12-4-3-7-19-10-12)13-8-11(9-18)5-6-14(13)22-17/h3-8,10,15-16,20H,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14511090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).