N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide

C14H11N7O2 — CID 171380885

IUPACN-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(N(N=O)N=C(C#N)C#N)cc1
InChIInChI=1S/C14H11N7O2/c1-9-6-13(22)17-18-14(9)10-2-4-12(5-3-10)21(20-23)19-11(7-15)8-16/h2-5,9H,6H2,1H3,(H,17,22)/t9-/m1/s1
InChIKeyNGEROYKIULIGSD-SECBINFHSA-N
MW309.29 g/mol
LogP1.44
Rot. Bonds4

About N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide

N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide (PubChem CID 171380885) has the molecular formula C14H11N7O2 and a molecular weight of 309.29 g/mol. Its IUPAC name is N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide.

Molecular Properties

Compound NameN-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide
PubChem CID171380885
Molecular FormulaC14H11N7O2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC NameN-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(N(N=O)N=C(C#N)C#N)cc1
InChIInChI=1S/C14H11N7O2/c1-9-6-13(22)17-18-14(9)10-2-4-12(5-3-10)21(20-23)19-11(7-15)8-16/h2-5,9H,6H2,1H3,(H,17,22)/t9-/m1/s1
InChIKeyNGEROYKIULIGSD-SECBINFHSA-N
XLogP1.44
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide?
The IUPAC name of N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide (CID 171380885) is N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide.
What is the SMILES notation for N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide?
The canonical SMILES for N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide is C[C@@H]1CC(=O)NN=C1c1ccc(N(N=O)N=C(C#N)C#N)cc1.
What is the InChIKey of N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide?
The InChIKey is NGEROYKIULIGSD-SECBINFHSA-N. The full InChI is InChI=1S/C14H11N7O2/c1-9-6-13(22)17-18-14(9)10-2-4-12(5-3-10)21(20-23)19-11(7-15)8-16/h2-5,9H,6H2,1H3,(H,17,22)/t9-/m1/s1.
What are the key properties of N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide?
N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide has a molecular weight of 309.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyanomethylideneamino)-N-[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]nitrous amide is sourced from PubChem (CID 171380885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).