2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide

C7H9N3O2 — CID 7345148

IUPAC2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide
SMILESCC(=O)/C(C)=N/NC(=O)CC#N
InChIInChI=1S/C7H9N3O2/c1-5(6(2)11)9-10-7(12)3-4-8/h3H2,1-2H3,(H,10,12)/b9-5+
InChIKeyKYBBSJHBCODQTM-WEVVVXLNSA-N
MW167.17 g/mol
LogP-0.02
Rot. Bonds3

About 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide

2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide (PubChem CID 7345148) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide
PubChem CID7345148
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide
SMILESCC(=O)/C(C)=N/NC(=O)CC#N
InChIInChI=1S/C7H9N3O2/c1-5(6(2)11)9-10-7(12)3-4-8/h3H2,1-2H3,(H,10,12)/b9-5+
InChIKeyKYBBSJHBCODQTM-WEVVVXLNSA-N
XLogP-0.02
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide (CID 7345148) is 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide is CC(=O)/C(C)=N/NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide?
The InChIKey is KYBBSJHBCODQTM-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-5(6(2)11)9-10-7(12)3-4-8/h3H2,1-2H3,(H,10,12)/b9-5+.
What are the key properties of 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide?
2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide has a molecular weight of 167.17 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-3-oxobutan-2-ylideneamino]acetamide is sourced from PubChem (CID 7345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).