(E)-3-cyano-N-methylprop-2-enimidoyl cyanide

C6H5N3 — CID 5368434

IUPAC(E)-3-cyano-N-methylprop-2-enimidoyl cyanide
SMILESC/N=C(C#N)/C=C/C#N
InChIInChI=1S/C6H5N3/c1-9-6(5-8)3-2-4-7/h2-3H,1H3/b3-2+,9-6-
InChIKeyXGCQCILKNZSAGN-KRIUCBPDSA-N
MW119.13 g/mol
LogP0.66
Rot. Bonds1

About (E)-3-cyano-N-methylprop-2-enimidoyl cyanide

(E)-3-cyano-N-methylprop-2-enimidoyl cyanide (PubChem CID 5368434) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is (E)-3-cyano-N-methylprop-2-enimidoyl cyanide.

Molecular Properties

Compound Name(E)-3-cyano-N-methylprop-2-enimidoyl cyanide
PubChem CID5368434
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name(E)-3-cyano-N-methylprop-2-enimidoyl cyanide
SMILESC/N=C(C#N)/C=C/C#N
InChIInChI=1S/C6H5N3/c1-9-6(5-8)3-2-4-7/h2-3H,1H3/b3-2+,9-6-
InChIKeyXGCQCILKNZSAGN-KRIUCBPDSA-N
XLogP0.66
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-ethylbut-2-enimidoyl cyanide
CID 91608759
N-methylpenta-2,4-dienimidoyl cyanide
CID 123260837
N-methylprop-2-enimidoyl cyanide
CID 123631909
(2E)-2-methyl-4-methyliminohexa-2,5-dienenitrile
CID 123676535
N-methylbut-2-enimidoyl cyanide
CID 123780054
(Z)-N-methylbut-2-enimidoyl cyanide
CID 124182040
(Z)-N-ethylbut-2-enimidoyl cyanide
CID 144858825
2,3-Dihydropyridine-6-carbonitrile
CID 154238015
(Z)-N-propylbut-2-enimidoyl cyanide
CID 154964928
(2Z)-N-methylpenta-2,4-dienimidoyl cyanide
CID 166982030
CID 102357145
CID 102357145
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile
CID 142380160

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyano-N-methylprop-2-enimidoyl cyanide?
The IUPAC name of (E)-3-cyano-N-methylprop-2-enimidoyl cyanide (CID 5368434) is (E)-3-cyano-N-methylprop-2-enimidoyl cyanide.
What is the SMILES notation for (E)-3-cyano-N-methylprop-2-enimidoyl cyanide?
The canonical SMILES for (E)-3-cyano-N-methylprop-2-enimidoyl cyanide is C/N=C(C#N)/C=C/C#N.
What is the InChIKey of (E)-3-cyano-N-methylprop-2-enimidoyl cyanide?
The InChIKey is XGCQCILKNZSAGN-KRIUCBPDSA-N. The full InChI is InChI=1S/C6H5N3/c1-9-6(5-8)3-2-4-7/h2-3H,1H3/b3-2+,9-6-.
What are the key properties of (E)-3-cyano-N-methylprop-2-enimidoyl cyanide?
(E)-3-cyano-N-methylprop-2-enimidoyl cyanide has a molecular weight of 119.13 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyano-N-methylprop-2-enimidoyl cyanide is sourced from PubChem (CID 5368434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).