[(E)-3-oxobutan-2-ylideneamino] propanimidate

C7H12N2O2 — CID 11763670

IUPAC[(E)-3-oxobutan-2-ylideneamino] propanimidate
SMILES[H]/N=C(\CC)O/N=C(\C)C(C)=O
InChIInChI=1S/C7H12N2O2/c1-4-7(8)11-9-5(2)6(3)10/h8H,4H2,1-3H3/b8-7+,9-5+
InChIKeyPYBKMYQMYWQSEI-DMQCZMPNSA-N
MW156.19 g/mol
LogP1.36
Rot. Bonds3

About [(E)-3-oxobutan-2-ylideneamino] propanimidate

[(E)-3-oxobutan-2-ylideneamino] propanimidate (PubChem CID 11763670) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is [(E)-3-oxobutan-2-ylideneamino] propanimidate.

Molecular Properties

Compound Name[(E)-3-oxobutan-2-ylideneamino] propanimidate
PubChem CID11763670
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name[(E)-3-oxobutan-2-ylideneamino] propanimidate
SMILES[H]/N=C(\CC)O/N=C(\C)C(C)=O
InChIInChI=1S/C7H12N2O2/c1-4-7(8)11-9-5(2)6(3)10/h8H,4H2,1-3H3/b8-7+,9-5+
InChIKeyPYBKMYQMYWQSEI-DMQCZMPNSA-N
XLogP1.36
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.36
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': 'imine_2', '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 [(E)-3-oxobutan-2-ylideneamino] propanimidate?
The IUPAC name of [(E)-3-oxobutan-2-ylideneamino] propanimidate (CID 11763670) is [(E)-3-oxobutan-2-ylideneamino] propanimidate.
What is the SMILES notation for [(E)-3-oxobutan-2-ylideneamino] propanimidate?
The canonical SMILES for [(E)-3-oxobutan-2-ylideneamino] propanimidate is [H]/N=C(\CC)O/N=C(\C)C(C)=O.
What is the InChIKey of [(E)-3-oxobutan-2-ylideneamino] propanimidate?
The InChIKey is PYBKMYQMYWQSEI-DMQCZMPNSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-7(8)11-9-5(2)6(3)10/h8H,4H2,1-3H3/b8-7+,9-5+.
What are the key properties of [(E)-3-oxobutan-2-ylideneamino] propanimidate?
[(E)-3-oxobutan-2-ylideneamino] propanimidate has a molecular weight of 156.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobutan-2-ylideneamino] propanimidate is sourced from PubChem (CID 11763670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).