2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H23N3O3 — CID 51077719

IUPAC2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(C)c(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c1C
InChIInChI=1S/C19H23N3O3/c1-11-6-7-12(2)18(13(11)3)25-10-16(23)9-22-19(24)17(8-20)14(4)15(5)21-22/h6-7,16,23H,9-10H2,1-5H3
InChIKeyUCQLAHCJOARZLI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 51077719) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID51077719
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(C)c(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c1C
InChIInChI=1S/C19H23N3O3/c1-11-6-7-12(2)18(13(11)3)25-10-16(23)9-22-19(24)17(8-20)14(4)15(5)21-22/h6-7,16,23H,9-10H2,1-5H3
InChIKeyUCQLAHCJOARZLI-UHFFFAOYSA-N
XLogP2.10
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 95584344
2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 42955366
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9380332
2-[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 94819717
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 8537519
2-[2-(2,6-dichlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8894445
2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537992
2-[3-(4-fluorophenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 38979112
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 51077719) is 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1ccc(C)c(OCC(O)Cn2nc(C)c(C)c(C#N)c2=O)c1C.
What is the InChIKey of 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is UCQLAHCJOARZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-6-7-12(2)18(13(11)3)25-10-16(23)9-22-19(24)17(8-20)14(4)15(5)21-22/h6-7,16,23H,9-10H2,1-5H3.
What are the key properties of 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 51077719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).