4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile

C12H8ClN3O2 — CID 1486955

IUPAC4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile
SMILESCOc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIInChI=1S/C12H8ClN3O2/c1-18-9-4-2-3-8(5-9)16-12(17)6-10(13)11(7-14)15-16/h2-6H,1H3
InChIKeyUFMCKVMKMODNOM-UHFFFAOYSA-N
MW261.67 g/mol
LogP1.77
Rot. Bonds2

About 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile

4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile (PubChem CID 1486955) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile
PubChem CID1486955
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile
SMILESCOc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIInChI=1S/C12H8ClN3O2/c1-18-9-4-2-3-8(5-9)16-12(17)6-10(13)11(7-14)15-16/h2-6H,1H3
InChIKeyUFMCKVMKMODNOM-UHFFFAOYSA-N
XLogP1.77
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile (CID 1486955) is 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile is COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1.
What is the InChIKey of 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile?
The InChIKey is UFMCKVMKMODNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c1-18-9-4-2-3-8(5-9)16-12(17)6-10(13)11(7-14)15-16/h2-6H,1H3.
What are the key properties of 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile?
4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile has a molecular weight of 261.67 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methoxyphenyl)-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 1486955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).