(Z)-2-cyanobut-2-enimidoyl cyanide

C6H5N3 — CID 163437310

IUPAC(Z)-2-cyanobut-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C#N)=C/C
InChIInChI=1S/C6H5N3/c1-2-5(3-7)6(9)4-8/h2,9H,1H3/b5-2+,9-6+
InChIKeyAVPFSZVPORQNPM-WVNGBEFXSA-N
MW119.13 g/mol
LogP1.00
Rot. Bonds1

About (Z)-2-cyanobut-2-enimidoyl cyanide

(Z)-2-cyanobut-2-enimidoyl cyanide (PubChem CID 163437310) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is (Z)-2-cyanobut-2-enimidoyl cyanide.

Molecular Properties

Compound Name(Z)-2-cyanobut-2-enimidoyl cyanide
PubChem CID163437310
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name(Z)-2-cyanobut-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C(C#N)=C/C
InChIInChI=1S/C6H5N3/c1-2-5(3-7)6(9)4-8/h2,9H,1H3/b5-2+,9-6+
InChIKeyAVPFSZVPORQNPM-WVNGBEFXSA-N
XLogP1.00
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 51.00
H-Bond Donors ≤ 51
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

(Z)-2-ethanimidoyl-3-fluorobut-2-enenitrile
CID 90862401
2,5-Diimino-4-methylcyclohexa-3,6-diene-1,3-dicarbonitrile
CID 21218269
3,6-Diiminocyclohexa-1,4-diene-1-carbonitrile
CID 90003161
(E)-4-imino-3-methylpent-2-enenitrile
CID 118054344
(E)-2-ethanimidoylbut-2-enenitrile
CID 118615628
2-Ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
(E)-2-ethanimidoylpent-2-enenitrile
CID 123542289
3-Imino-5-methyl-2-propan-2-ylidenehex-4-enenitrile
CID 123602743
4-Bromo-3-imino-2-methylidenehex-4-enenitrile
CID 123959339
(2E)-2-ethylidene-3-iminopent-4-enenitrile
CID 123998682
(Z)-5-imino-4-methylhex-3-enenitrile
CID 124019379
3-Imino-2-methylidenebutanenitrile
CID 142178499

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyanobut-2-enimidoyl cyanide?
The IUPAC name of (Z)-2-cyanobut-2-enimidoyl cyanide (CID 163437310) is (Z)-2-cyanobut-2-enimidoyl cyanide.
What is the SMILES notation for (Z)-2-cyanobut-2-enimidoyl cyanide?
The canonical SMILES for (Z)-2-cyanobut-2-enimidoyl cyanide is [H]/N=C(C#N)/C(C#N)=C/C.
What is the InChIKey of (Z)-2-cyanobut-2-enimidoyl cyanide?
The InChIKey is AVPFSZVPORQNPM-WVNGBEFXSA-N. The full InChI is InChI=1S/C6H5N3/c1-2-5(3-7)6(9)4-8/h2,9H,1H3/b5-2+,9-6+.
What are the key properties of (Z)-2-cyanobut-2-enimidoyl cyanide?
(Z)-2-cyanobut-2-enimidoyl cyanide has a molecular weight of 119.13 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyanobut-2-enimidoyl cyanide is sourced from PubChem (CID 163437310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).