3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

C18H18N2O3 — CID 14857319

IUPAC3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCn1cccc(C2c3cc(C#N)ccc3OC(C)(C)C2O)c1=O
InChIInChI=1S/C18H18N2O3/c1-18(2)16(21)15(12-5-4-8-20(3)17(12)22)13-9-11(10-19)6-7-14(13)23-18/h4-9,15-16,21H,1-3H3
InChIKeyITKJZJLNTIWZHT-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.92
Rot. Bonds1

About 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14857319) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID14857319
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
SMILESCn1cccc(C2c3cc(C#N)ccc3OC(C)(C)C2O)c1=O
InChIInChI=1S/C18H18N2O3/c1-18(2)16(21)15(12-5-4-8-20(3)17(12)22)13-9-11(10-19)6-7-14(13)23-18/h4-9,15-16,21H,1-3H3
InChIKeyITKJZJLNTIWZHT-UHFFFAOYSA-N
XLogP1.92
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-Hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
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(3S,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
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(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]-3,4-dihydrochromene-6-carbonitrile
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(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(2-oxo-1-pyridinyl)oxy]-4H-chromene-6-carbonitrile
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(3S)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
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(3S)-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyridinyl)-3,4-dihydrochromene-6-carbonitrile
CID 208918
1-Benzyl-3-(6-fluoro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile (CID 14857319) is 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is Cn1cccc(C2c3cc(C#N)ccc3OC(C)(C)C2O)c1=O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ITKJZJLNTIWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(2)16(21)15(12-5-4-8-20(3)17(12)22)13-9-11(10-19)6-7-14(13)23-18/h4-9,15-16,21H,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 310.35 g/mol, XLogP of 1.92, 1 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-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14857319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).