3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile

C17H19N3O3 — CID 22122896

IUPAC3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1(C)O
InChIInChI=1S/C17H19N3O3/c1-16(2)17(3,22)15(20-14(21)5-4-8-19-20)12-9-11(10-18)6-7-13(12)23-16/h6-9,15,22H,4-5H2,1-3H3
InChIKeyZBFPMZAWRCIFHG-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.13
Rot. Bonds1

About 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile

3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile (PubChem CID 22122896) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
PubChem CID22122896
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1(C)O
InChIInChI=1S/C17H19N3O3/c1-16(2)17(3,22)15(20-14(21)5-4-8-19-20)12-9-11(10-18)6-7-13(12)23-16/h6-9,15,22H,4-5H2,1-3H3
InChIKeyZBFPMZAWRCIFHG-UHFFFAOYSA-N
XLogP2.13
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14182616
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
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
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
CID 70526872
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile (CID 22122896) is 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1(C)O.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile?
The InChIKey is ZBFPMZAWRCIFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-16(2)17(3,22)15(20-14(21)5-4-8-19-20)12-9-11(10-18)6-7-13(12)23-16/h6-9,15,22H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile?
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile has a molecular weight of 313.36 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).