(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide

C14H14N6O2 — CID 15045640

IUPAC(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide
SMILESCC1CC(=O)NN=C1c1ccc(N/N=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H14N6O2/c1-8-6-12(21)19-20-13(8)9-2-4-10(5-3-9)17-18-11(7-15)14(16)22/h2-5,8,17H,6H2,1H3,(H2,16,22)(H,19,21)/b18-11+
InChIKeyLUJCZDRCGSZQQE-WOJGMQOQSA-N
MW298.31 g/mol
LogP0.32
Rot. Bonds4

About (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide

(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide (PubChem CID 15045640) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide
PubChem CID15045640
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide
SMILESCC1CC(=O)NN=C1c1ccc(N/N=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C14H14N6O2/c1-8-6-12(21)19-20-13(8)9-2-4-10(5-3-9)17-18-11(7-15)14(16)22/h2-5,8,17H,6H2,1H3,(H2,16,22)(H,19,21)/b18-11+
InChIKeyLUJCZDRCGSZQQE-WOJGMQOQSA-N
XLogP0.32
TPSA132.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide (CID 15045640) is (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide is CC1CC(=O)NN=C1c1ccc(N/N=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide?
The InChIKey is LUJCZDRCGSZQQE-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-8-6-12(21)19-20-13(8)9-2-4-10(5-3-9)17-18-11(7-15)14(16)22/h2-5,8,17H,6H2,1H3,(H2,16,22)(H,19,21)/b18-11+.
What are the key properties of (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide?
(1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 298.31 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 15045640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).