N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide

C9H11N3O2 — CID 171501539

IUPACN-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide
SMILES[H]/N=C(C(\C#N)=C/C)/N(C(C)=O)C(C)=O
InChIInChI=1S/C9H11N3O2/c1-4-8(5-10)9(11)12(6(2)13)7(3)14/h4,11H,1-3H3/b8-4-,11-9+
InChIKeyRKCUKIDSVGFWCS-DEACKMICSA-N
MW193.21 g/mol
LogP0.83
Rot. Bonds1

About N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide

N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide (PubChem CID 171501539) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide
PubChem CID171501539
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC NameN-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide
SMILES[H]/N=C(C(\C#N)=C/C)/N(C(C)=O)C(C)=O
InChIInChI=1S/C9H11N3O2/c1-4-8(5-10)9(11)12(6(2)13)7(3)14/h4,11H,1-3H3/b8-4-,11-9+
InChIKeyRKCUKIDSVGFWCS-DEACKMICSA-N
XLogP0.83
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide?
The IUPAC name of N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide (CID 171501539) is N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide.
What is the SMILES notation for N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide?
The canonical SMILES for N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide is [H]/N=C(C(\C#N)=C/C)/N(C(C)=O)C(C)=O.
What is the InChIKey of N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide?
The InChIKey is RKCUKIDSVGFWCS-DEACKMICSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-4-8(5-10)9(11)12(6(2)13)7(3)14/h4,11H,1-3H3/b8-4-,11-9+.
What are the key properties of N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide?
N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide has a molecular weight of 193.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(Z)-2-cyanobut-2-enimidoyl]acetamide is sourced from PubChem (CID 171501539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).