4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile

C18H15N5O2 — CID 11209796

IUPAC4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile
SMILESCCn1nc(-c2ccc[n+]([O-])c2)cc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H15N5O2/c1-2-23-18(24)17(20-15-7-5-13(11-19)6-8-15)10-16(21-23)14-4-3-9-22(25)12-14/h3-10,12,20H,2H2,1H3
InChIKeyNETYKZIJPQWEFY-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.18
Rot. Bonds4

About 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile

4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile (PubChem CID 11209796) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile
PubChem CID11209796
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile
SMILESCCn1nc(-c2ccc[n+]([O-])c2)cc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C18H15N5O2/c1-2-23-18(24)17(20-15-7-5-13(11-19)6-8-15)10-16(21-23)14-4-3-9-22(25)12-14/h3-10,12,20H,2H2,1H3
InChIKeyNETYKZIJPQWEFY-UHFFFAOYSA-N
XLogP2.18
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile (CID 11209796) is 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile is CCn1nc(-c2ccc[n+]([O-])c2)cc(Nc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile?
The InChIKey is NETYKZIJPQWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-2-23-18(24)17(20-15-7-5-13(11-19)6-8-15)10-16(21-23)14-4-3-9-22(25)12-14/h3-10,12,20H,2H2,1H3.
What are the key properties of 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile?
4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazin-4-yl]amino]benzonitrile is sourced from PubChem (CID 11209796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).