2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine

C12H19N7O — CID 88743625

IUPAC2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine
SMILESCN(CCCn1nc(N(C)C)ccc1=O)/C(N)=N/C#N
InChIInChI=1S/C12H19N7O/c1-17(2)10-5-6-11(20)19(16-10)8-4-7-18(3)12(14)15-9-13/h5-6H,4,7-8H2,1-3H3,(H2,14,15)
InChIKeyRKQMWOPQFFODGG-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.57
Rot. Bonds5

About 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine

2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine (PubChem CID 88743625) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine
PubChem CID88743625
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine
SMILESCN(CCCn1nc(N(C)C)ccc1=O)/C(N)=N/C#N
InChIInChI=1S/C12H19N7O/c1-17(2)10-5-6-11(20)19(16-10)8-4-7-18(3)12(14)15-9-13/h5-6H,4,7-8H2,1-3H3,(H2,14,15)
InChIKeyRKQMWOPQFFODGG-UHFFFAOYSA-N
XLogP-0.57
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine (CID 88743625) is 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine is CN(CCCn1nc(N(C)C)ccc1=O)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine?
The InChIKey is RKQMWOPQFFODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-17(2)10-5-6-11(20)19(16-10)8-4-7-18(3)12(14)15-9-13/h5-6H,4,7-8H2,1-3H3,(H2,14,15).
What are the key properties of 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine?
2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine has a molecular weight of 277.33 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[3-[3-(dimethylamino)-6-oxopyridazin-1-yl]propyl]-1-methylguanidine is sourced from PubChem (CID 88743625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).