2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile

C16H17N3O3 — CID 110929772

IUPAC2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
SMILESCc1ccc(=O)n(CC(O)COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C16H17N3O3/c1-12-2-7-16(21)19(18-12)10-14(20)11-22-15-5-3-13(4-6-15)8-9-17/h2-7,14,20H,8,10-11H2,1H3
InChIKeyBQPDHHRUPSYDHR-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.06
Rot. Bonds6

About 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile

2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile (PubChem CID 110929772) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
PubChem CID110929772
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
SMILESCc1ccc(=O)n(CC(O)COc2ccc(CC#N)cc2)n1
InChIInChI=1S/C16H17N3O3/c1-12-2-7-16(21)19(18-12)10-14(20)11-22-15-5-3-13(4-6-15)8-9-17/h2-7,14,20H,8,10-11H2,1H3
InChIKeyBQPDHHRUPSYDHR-UHFFFAOYSA-N
XLogP1.06
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-(2-hydroxy-3-phenoxypropyl)-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 110910975
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
CID 55382085
2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 25324083
1-(3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 15943427
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
2-[4-[2-hydroxy-3-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propoxy]phenyl]acetonitrile
CID 55410170
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 60612567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile (CID 110929772) is 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile is Cc1ccc(=O)n(CC(O)COc2ccc(CC#N)cc2)n1.
What is the InChIKey of 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile?
The InChIKey is BQPDHHRUPSYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-12-2-7-16(21)19(18-12)10-14(20)11-22-15-5-3-13(4-6-15)8-9-17/h2-7,14,20H,8,10-11H2,1H3.
What are the key properties of 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile?
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile has a molecular weight of 299.33 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile is sourced from PubChem (CID 110929772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).