5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile

C10H13N3O2 — CID 105061788

IUPAC5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile
SMILESCOc1ccc(=O)n(CCCCC#N)n1
InChIInChI=1S/C10H13N3O2/c1-15-9-5-6-10(14)13(12-9)8-4-2-3-7-11/h5-6H,2-4,8H2,1H3
InChIKeyHIMYLCGMHMPJQQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.95
Rot. Bonds5

About 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile

5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile (PubChem CID 105061788) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile
PubChem CID105061788
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile
SMILESCOc1ccc(=O)n(CCCCC#N)n1
InChIInChI=1S/C10H13N3O2/c1-15-9-5-6-10(14)13(12-9)8-4-2-3-7-11/h5-6H,2-4,8H2,1H3
InChIKeyHIMYLCGMHMPJQQ-UHFFFAOYSA-N
XLogP0.95
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile?
The IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile (CID 105061788) is 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile?
The canonical SMILES for 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile is COc1ccc(=O)n(CCCCC#N)n1.
What is the InChIKey of 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile?
The InChIKey is HIMYLCGMHMPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-15-9-5-6-10(14)13(12-9)8-4-2-3-7-11/h5-6H,2-4,8H2,1H3.
What are the key properties of 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile?
5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile has a molecular weight of 207.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-6-oxopyridazin-1-yl)pentanenitrile is sourced from PubChem (CID 105061788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).