3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile

C13H11FN4O — CID 103218809

IUPAC3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCNc1cnn(Cc2cc(F)cc(C#N)c2)c(=O)c1
InChIInChI=1S/C13H11FN4O/c1-16-12-5-13(19)18(17-7-12)8-10-2-9(6-15)3-11(14)4-10/h2-5,7,16H,8H2,1H3
InChIKeyIEEUAXDVNXWKSL-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.34
Rot. Bonds3

About 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile

3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (PubChem CID 103218809) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
PubChem CID103218809
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile
SMILESCNc1cnn(Cc2cc(F)cc(C#N)c2)c(=O)c1
InChIInChI=1S/C13H11FN4O/c1-16-12-5-13(19)18(17-7-12)8-10-2-9(6-15)3-11(14)4-10/h2-5,7,16H,8H2,1H3
InChIKeyIEEUAXDVNXWKSL-UHFFFAOYSA-N
XLogP1.34
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile (CID 103218809) is 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is CNc1cnn(Cc2cc(F)cc(C#N)c2)c(=O)c1.
What is the InChIKey of 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
The InChIKey is IEEUAXDVNXWKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c1-16-12-5-13(19)18(17-7-12)8-10-2-9(6-15)3-11(14)4-10/h2-5,7,16H,8H2,1H3.
What are the key properties of 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile?
3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile has a molecular weight of 258.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 103218809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).