4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

C17H17N3O4 — CID 14517989

IUPAC4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2[nH]c(=O)ccc2=O)C1(C)O
InChIInChI=1S/C17H17N3O4/c1-16(2)17(3,23)15(20-14(22)7-6-13(21)19-20)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,21)
InChIKeyOZXWMXJXYKOEAD-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.92
Rot. Bonds1

About 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (PubChem CID 14517989) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
PubChem CID14517989
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2[nH]c(=O)ccc2=O)C1(C)O
InChIInChI=1S/C17H17N3O4/c1-16(2)17(3,23)15(20-14(22)7-6-13(21)19-20)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,21)
InChIKeyOZXWMXJXYKOEAD-UHFFFAOYSA-N
XLogP0.92
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile with MolForge

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Related Compounds

1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122998
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
CID 22122724
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
CID 67853467

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (CID 14517989) is 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2[nH]c(=O)ccc2=O)C1(C)O.
What is the InChIKey of 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The InChIKey is OZXWMXJXYKOEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-16(2)17(3,23)15(20-14(22)7-6-13(21)19-20)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,21).
What are the key properties of 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 14517989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).