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

C8H9N3O2 — CID 587495

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
SMILESCOc1ccc(=O)n(CCC#N)n1
InChIInChI=1S/C8H9N3O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3
InChIKeyUNISHGUFOHVCRO-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.17
Rot. Bonds3

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

3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile (PubChem CID 587495) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
PubChem CID587495
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile
SMILESCOc1ccc(=O)n(CCC#N)n1
InChIInChI=1S/C8H9N3O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3
InChIKeyUNISHGUFOHVCRO-UHFFFAOYSA-N
XLogP0.17
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-3-methoxy-6-pyridazone
CID 96429
2-methyl-6-propoxypyridazin-3(2H)-one
CID 5243598
2-Allyl-6-allyloxy-3-pyridazone
CID 12843594
3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanenitrile
CID 103368214
2-(2,2-Difluoroethyl)-6-methoxypyridazin-3-one
CID 130627801
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
2-[(E)-hex-3-enyl]-6-methoxypyridazin-3-one
CID 99841717
2-(4-Aminobutyl)-6-methoxypyridazin-3-one
CID 105061500
2-(3-Aminopropyl)-6-methoxypyridazin-3-one
CID 105061504
2-(3-Chloropropyl)-6-methoxypyridazin-3-one
CID 105061588
2-(4-Bromobutyl)-6-methoxypyridazin-3-one
CID 105061596
2-(2-Bromoethyl)-6-methoxypyridazin-3-one
CID 105061600

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile (CID 587495) is 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile is COc1ccc(=O)n(CCC#N)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
The InChIKey is UNISHGUFOHVCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-13-7-3-4-8(12)11(10-7)6-2-5-9/h3-4H,2,6H2,1H3.
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile?
3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile has a molecular weight of 179.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-6-oxopyridazin-1-yl)propanenitrile is sourced from PubChem (CID 587495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).