4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile

C13H9Cl2N3O2 — CID 106793163

IUPAC4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ncc(Cl)c(Cl)c2=O)ccc1C#N
InChIInChI=1S/C13H9Cl2N3O2/c1-20-11-4-8(2-3-9(11)5-16)7-18-13(19)12(15)10(14)6-17-18/h2-4,6H,7H2,1H3
InChIKeyOCTGCUHWUDIWBO-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.48
Rot. Bonds3

About 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile

4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106793163) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID106793163
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Name4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2ncc(Cl)c(Cl)c2=O)ccc1C#N
InChIInChI=1S/C13H9Cl2N3O2/c1-20-11-4-8(2-3-9(11)5-16)7-18-13(19)12(15)10(14)6-17-18/h2-4,6H,7H2,1H3
InChIKeyOCTGCUHWUDIWBO-UHFFFAOYSA-N
XLogP2.48
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile (CID 106793163) is 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile is COc1cc(Cn2ncc(Cl)c(Cl)c2=O)ccc1C#N.
What is the InChIKey of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is OCTGCUHWUDIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c1-20-11-4-8(2-3-9(11)5-16)7-18-13(19)12(15)10(14)6-17-18/h2-4,6H,7H2,1H3.
What are the key properties of 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile?
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 310.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).