4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C18H19N3O4 — CID 14739603

IUPAC4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCn1nc(OC2c3cc(C#N)ccc3OC(C)(C)C2O)ccc1=O
InChIInChI=1S/C18H19N3O4/c1-4-21-15(22)8-7-14(20-21)24-16-12-9-11(10-19)5-6-13(12)25-18(2,3)17(16)23/h5-9,16-17,23H,4H2,1-3H3
InChIKeyGFVCJLQCMMZZHP-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.79
Rot. Bonds3

About 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14739603) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID14739603
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCn1nc(OC2c3cc(C#N)ccc3OC(C)(C)C2O)ccc1=O
InChIInChI=1S/C18H19N3O4/c1-4-21-15(22)8-7-14(20-21)24-16-12-9-11(10-19)5-6-13(12)25-18(2,3)17(16)23/h5-9,16-17,23H,4H2,1-3H3
InChIKeyGFVCJLQCMMZZHP-UHFFFAOYSA-N
XLogP1.79
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14739603) is 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CCn1nc(OC2c3cc(C#N)ccc3OC(C)(C)C2O)ccc1=O.
What is the InChIKey of 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is GFVCJLQCMMZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-21-15(22)8-7-14(20-21)24-16-12-9-11(10-19)5-6-13(12)25-18(2,3)17(16)23/h5-9,16-17,23H,4H2,1-3H3.
What are the key properties of 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14739603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).