3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile

C17H18N4O3 — CID 22122767

IUPAC3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(=O)[nH]n2)C1(C)O
InChIInChI=1S/C17H18N4O3/c1-16(2)17(3,23)15(19-13-6-7-14(22)21-20-13)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,20)(H,21,22)
InChIKeyADEPHGHFPZNFHU-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.72
Rot. Bonds2

About 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile

3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile (PubChem CID 22122767) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
PubChem CID22122767
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(=O)[nH]n2)C1(C)O
InChIInChI=1S/C17H18N4O3/c1-16(2)17(3,23)15(19-13-6-7-14(22)21-20-13)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,20)(H,21,22)
InChIKeyADEPHGHFPZNFHU-UHFFFAOYSA-N
XLogP1.72
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
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
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
CID 15231584
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
N-[5-bromo-1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122998

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile (CID 22122767) is 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(Nc2ccc(=O)[nH]n2)C1(C)O.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile?
The InChIKey is ADEPHGHFPZNFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-16(2)17(3,23)15(19-13-6-7-14(22)21-20-13)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,23H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile?
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).