3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile

C12H6Cl2FN3O — CID 114386442

IUPAC3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C12H6Cl2FN3O/c13-10-5-17-18(12(19)11(10)14)6-8-1-7(4-16)2-9(15)3-8/h1-3,5H,6H2
InChIKeyWKDQWNZLZWABCZ-UHFFFAOYSA-N
MW298.10 g/mol
LogP2.61
Rot. Bonds2

About 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile

3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 114386442) has the molecular formula C12H6Cl2FN3O and a molecular weight of 298.10 g/mol. Its IUPAC name is 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID114386442
Molecular FormulaC12H6Cl2FN3O
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Name3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Cn2ncc(Cl)c(Cl)c2=O)c1
InChIInChI=1S/C12H6Cl2FN3O/c13-10-5-17-18(12(19)11(10)14)6-8-1-7(4-16)2-9(15)3-8/h1-3,5H,6H2
InChIKeyWKDQWNZLZWABCZ-UHFFFAOYSA-N
XLogP2.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-3-methylbenzonitrile
CID 114485136
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]benzonitrile
CID 166162775
4,5-dichloro-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 2736823
4,5-dichloro-2-(thiophen-3-ylmethyl)pyridazin-3-one
CID 114386429
4,5-dichloro-2-(2,3-dihydro-1H-inden-5-ylmethyl)pyridazin-3-one
CID 113236762
4-[3-[(4-chloro-5-methylpyrazol-1-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710256
3-[(4-amino-3,5-diethylpyrazol-1-yl)methyl]-5-fluorobenzonitrile
CID 82702376
4,5-dichloro-2-[(5-fluoro-2-nitrophenyl)methyl]pyridazin-3-one
CID 47293660
2-(bromomethyl)-4,5-dichloropyridazin-3-one
CID 4612286
4,5-dichloro-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]pyridazin-3-one
CID 16560641
4,5-dichloro-2-[[3-(methyliminomethyl)phenyl]methyl]pyridazin-3-one
CID 129267608

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile (CID 114386442) is 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Cn2ncc(Cl)c(Cl)c2=O)c1.
What is the InChIKey of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is WKDQWNZLZWABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FN3O/c13-10-5-17-18(12(19)11(10)14)6-8-1-7(4-16)2-9(15)3-8/h1-3,5H,6H2.
What are the key properties of 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile?
3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 298.10 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 114386442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).