[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide

C12H9N9 — CID 146205407

IUPAC[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide
SMILESN#CC(C#N)N1CC(N(C#N)C#N)CN(C(C#N)C#N)C1
InChIInChI=1S/C12H9N9/c13-1-10(2-14)19-5-12(21(7-17)8-18)6-20(9-19)11(3-15)4-16/h10-12H,5-6,9H2
InChIKeyZCASMZNGGCOQGU-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.97
Rot. Bonds3

About [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide

[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide (PubChem CID 146205407) has the molecular formula C12H9N9 and a molecular weight of 279.27 g/mol. Its IUPAC name is [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide.

Molecular Properties

Compound Name[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide
PubChem CID146205407
Molecular FormulaC12H9N9
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide
SMILESN#CC(C#N)N1CC(N(C#N)C#N)CN(C(C#N)C#N)C1
InChIInChI=1S/C12H9N9/c13-1-10(2-14)19-5-12(21(7-17)8-18)6-20(9-19)11(3-15)4-16/h10-12H,5-6,9H2
InChIKeyZCASMZNGGCOQGU-UHFFFAOYSA-N
XLogP-0.97
TPSA152.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)propanedinitrile
CID 131018223
2-(2-methylmorpholin-4-yl)propanedinitrile
CID 130659134
1,3-di(propan-2-yl)-1,3-diazinane-5-carbonitrile
CID 13099566
3-azanylidyne-2-[4-(dicyanomethyl)piperazin-1-yl]-N-methylpropanenitrilium
CID 163520644
2-[5-cyano-3-(cyanomethyl)-1,3-diazinan-1-yl]-3-[3-(cyanomethyl)-5-(diethylamino)-1,3-diazinan-1-yl]butanedinitrile
CID 154926894
ethane;N-(3-fluorobutyl)-N-methyl-1-propan-2-ylazetidin-3-amine
CID 176703303
2-[4-(1-cyanopropyl)piperazin-1-yl]-N-cyclopropyl-N-ethylacetamide
CID 63339432
2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile
CID 60646401
2-amino-4-[4-(dimethylamino)piperidin-1-yl]butanenitrile
CID 63027921
amino(cyclopropyl)cyanamide
CID 155737094
2-(3-aminoazetidin-1-yl)-2-cyclopentylacetonitrile
CID 121209833
2-[(3R)-3-hydroxypyrrolidin-1-yl]propanenitrile
CID 66291661

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide?
The IUPAC name of [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide (CID 146205407) is [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide.
What is the SMILES notation for [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide?
The canonical SMILES for [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide is N#CC(C#N)N1CC(N(C#N)C#N)CN(C(C#N)C#N)C1.
What is the InChIKey of [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide?
The InChIKey is ZCASMZNGGCOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N9/c13-1-10(2-14)19-5-12(21(7-17)8-18)6-20(9-19)11(3-15)4-16/h10-12H,5-6,9H2.
What are the key properties of [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide?
[1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide has a molecular weight of 279.27 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(dicyanomethyl)-1,3-diazinan-5-yl]-cyanocyanamide is sourced from PubChem (CID 146205407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).