2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile

C8H8ClN3O2 — CID 105061777

IUPAC2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
SMILESCOc1ccc(=O)n(CC(Cl)C#N)n1
InChIInChI=1S/C8H8ClN3O2/c1-14-7-2-3-8(13)12(11-7)5-6(9)4-10/h2-3,6H,5H2,1H3
InChIKeyBJCBFUWLNCMUTA-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.38
Rot. Bonds3

About 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile

2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile (PubChem CID 105061777) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
PubChem CID105061777
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
SMILESCOc1ccc(=O)n(CC(Cl)C#N)n1
InChIInChI=1S/C8H8ClN3O2/c1-14-7-2-3-8(13)12(11-7)5-6(9)4-10/h2-3,6H,5H2,1H3
InChIKeyBJCBFUWLNCMUTA-UHFFFAOYSA-N
XLogP0.38
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile (CID 105061777) is 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile is COc1ccc(=O)n(CC(Cl)C#N)n1.
What is the InChIKey of 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The InChIKey is BJCBFUWLNCMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c1-14-7-2-3-8(13)12(11-7)5-6(9)4-10/h2-3,6H,5H2,1H3.
What are the key properties of 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile has a molecular weight of 213.62 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile is sourced from PubChem (CID 105061777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).