4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile

C19H16N4O — CID 11162871

IUPAC4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile
SMILESCCn1nc(-c2ccccc2)cc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C19H16N4O/c1-2-23-19(24)18(21-16-10-8-14(13-20)9-11-16)12-17(22-23)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3
InChIKeyXRBXHSMDVSJROF-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.55
Rot. Bonds4

About 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile

4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile (PubChem CID 11162871) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile
PubChem CID11162871
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile
SMILESCCn1nc(-c2ccccc2)cc(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C19H16N4O/c1-2-23-19(24)18(21-16-10-8-14(13-20)9-11-16)12-17(22-23)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3
InChIKeyXRBXHSMDVSJROF-UHFFFAOYSA-N
XLogP3.55
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile (CID 11162871) is 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile is CCn1nc(-c2ccccc2)cc(Nc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile?
The InChIKey is XRBXHSMDVSJROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-2-23-19(24)18(21-16-10-8-14(13-20)9-11-16)12-17(22-23)15-6-4-3-5-7-15/h3-12,21H,2H2,1H3.
What are the key properties of 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile?
4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-3-oxo-6-phenylpyridazin-4-yl)amino]benzonitrile is sourced from PubChem (CID 11162871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).