(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide

C10H13N3O — CID 123630492

IUPAC(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide
SMILESC=C(C#N)/C=C(C(N)=O)\C(CC)=N\C
InChIInChI=1S/C10H13N3O/c1-4-9(13-3)8(10(12)14)5-7(2)6-11/h5H,2,4H2,1,3H3,(H2,12,14)/b8-5+,13-9+
InChIKeyXKVDJVWBOSGEFS-BHHNFLQBSA-N
MW191.23 g/mol
LogP0.96
Rot. Bonds4

About (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide

(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide (PubChem CID 123630492) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide
PubChem CID123630492
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide
SMILESC=C(C#N)/C=C(C(N)=O)\C(CC)=N\C
InChIInChI=1S/C10H13N3O/c1-4-9(13-3)8(10(12)14)5-7(2)6-11/h5H,2,4H2,1,3H3,(H2,12,14)/b8-5+,13-9+
InChIKeyXKVDJVWBOSGEFS-BHHNFLQBSA-N
XLogP0.96
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.96
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide?
The IUPAC name of (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide (CID 123630492) is (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide is C=C(C#N)/C=C(C(N)=O)\C(CC)=N\C.
What is the InChIKey of (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide?
The InChIKey is XKVDJVWBOSGEFS-BHHNFLQBSA-N. The full InChI is InChI=1S/C10H13N3O/c1-4-9(13-3)8(10(12)14)5-7(2)6-11/h5H,2,4H2,1,3H3,(H2,12,14)/b8-5+,13-9+.
What are the key properties of (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide?
(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide has a molecular weight of 191.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide is sourced from PubChem (CID 123630492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).