3-(6-butoxypyridazin-3-yl)benzonitrile

C15H15N3O — CID 155523713

IUPAC3-(6-butoxypyridazin-3-yl)benzonitrile
SMILESCCCCOc1ccc(-c2cccc(C#N)c2)nn1
InChIInChI=1S/C15H15N3O/c1-2-3-9-19-15-8-7-14(17-18-15)13-6-4-5-12(10-13)11-16/h4-8,10H,2-3,9H2,1H3
InChIKeyHBHBOLPZXMWVDC-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.19
Rot. Bonds5

About 3-(6-butoxypyridazin-3-yl)benzonitrile

3-(6-butoxypyridazin-3-yl)benzonitrile (PubChem CID 155523713) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-(6-butoxypyridazin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-butoxypyridazin-3-yl)benzonitrile
PubChem CID155523713
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name3-(6-butoxypyridazin-3-yl)benzonitrile
SMILESCCCCOc1ccc(-c2cccc(C#N)c2)nn1
InChIInChI=1S/C15H15N3O/c1-2-3-9-19-15-8-7-14(17-18-15)13-6-4-5-12(10-13)11-16/h4-8,10H,2-3,9H2,1H3
InChIKeyHBHBOLPZXMWVDC-UHFFFAOYSA-N
XLogP3.19
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-butoxypyridazin-3-yl)benzonitrile?
The IUPAC name of 3-(6-butoxypyridazin-3-yl)benzonitrile (CID 155523713) is 3-(6-butoxypyridazin-3-yl)benzonitrile.
What is the SMILES notation for 3-(6-butoxypyridazin-3-yl)benzonitrile?
The canonical SMILES for 3-(6-butoxypyridazin-3-yl)benzonitrile is CCCCOc1ccc(-c2cccc(C#N)c2)nn1.
What is the InChIKey of 3-(6-butoxypyridazin-3-yl)benzonitrile?
The InChIKey is HBHBOLPZXMWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-3-9-19-15-8-7-14(17-18-15)13-6-4-5-12(10-13)11-16/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 3-(6-butoxypyridazin-3-yl)benzonitrile?
3-(6-butoxypyridazin-3-yl)benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxypyridazin-3-yl)benzonitrile is sourced from PubChem (CID 155523713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).