3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile

C16H17N3O3 — CID 14182616

IUPAC3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1O
InChIInChI=1S/C16H17N3O3/c1-16(2)15(21)14(19-13(20)4-3-7-18-19)11-8-10(9-17)5-6-12(11)22-16/h5-8,14-15,21H,3-4H2,1-2H3
InChIKeyWSULGKFMDMJIFG-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.74
Rot. Bonds1

About 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14182616) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID14182616
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1O
InChIInChI=1S/C16H17N3O3/c1-16(2)15(21)14(19-13(20)4-3-7-18-19)11-8-10(9-17)5-6-12(11)22-16/h5-8,14-15,21H,3-4H2,1-2H3
InChIKeyWSULGKFMDMJIFG-UHFFFAOYSA-N
XLogP1.74
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 14182616) is 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(N2N=CCCC2=O)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is WSULGKFMDMJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2)15(21)14(19-13(20)4-3-7-18-19)11-8-10(9-17)5-6-12(11)22-16/h5-8,14-15,21H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 1.74, 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-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14182616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).