3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile

C15H15N3O2 — CID 62923568

IUPAC3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
SMILESCc1ccc(=O)n(CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O2/c1-12-6-7-15(19)18(17-12)8-3-9-20-14-5-2-4-13(10-14)11-16/h2,4-7,10H,3,8-9H2,1H3
InChIKeyZTFMHIXLSAFUMT-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.89
Rot. Bonds5

About 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile

3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile (PubChem CID 62923568) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
PubChem CID62923568
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
SMILESCc1ccc(=O)n(CCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O2/c1-12-6-7-15(19)18(17-12)8-3-9-20-14-5-2-4-13(10-14)11-16/h2,4-7,10H,3,8-9H2,1H3
InChIKeyZTFMHIXLSAFUMT-UHFFFAOYSA-N
XLogP1.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
6-methyl-2-(2-phenoxyethyl)pyridazin-3-one
CID 129259620
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
3-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768840
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile (CID 62923568) is 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile is Cc1ccc(=O)n(CCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile?
The InChIKey is ZTFMHIXLSAFUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-12-6-7-15(19)18(17-12)8-3-9-20-14-5-2-4-13(10-14)11-16/h2,4-7,10H,3,8-9H2,1H3.
What are the key properties of 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile?
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 62923568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).