4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile

C18H13N5O4 — CID 108776482

IUPAC4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyONAZRORQANRNOB-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.77
Rot. Bonds5

About 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile

4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile (PubChem CID 108776482) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile.

Molecular Properties

Compound Name4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
PubChem CID108776482
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
SMILESCC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N
InChIInChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22)
InChIKeyONAZRORQANRNOB-UHFFFAOYSA-N
XLogP3.77
TPSA134.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The IUPAC name of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile (CID 108776482) is 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile.
What is the SMILES notation for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The canonical SMILES for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile is CC(=O)c1c(C)oc(Nc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)c1C#N.
What is the InChIKey of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
The InChIKey is ONAZRORQANRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-10(24)17-11(2)27-18(14(17)9-19)20-16-7-6-15(21-22-16)12-4-3-5-13(8-12)23(25)26/h3-8H,1-2H3,(H,20,22).
What are the key properties of 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile?
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile has a molecular weight of 363.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile is sourced from PubChem (CID 108776482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).