(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide

C9H14N2O — CID 178037139

IUPAC(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide
SMILESC=C/C(=C\N=C)C(=O)NC(C)C
InChIInChI=1S/C9H14N2O/c1-5-8(6-10-4)9(12)11-7(2)3/h5-7H,1,4H2,2-3H3,(H,11,12)/b8-6+
InChIKeyHMQLAQFUHYASSC-SOFGYWHQSA-N
MW166.22 g/mol
LogP1.28
Rot. Bonds4

About (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide

(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide (PubChem CID 178037139) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide.

Molecular Properties

Compound Name(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide
PubChem CID178037139
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide
SMILESC=C/C(=C\N=C)C(=O)NC(C)C
InChIInChI=1S/C9H14N2O/c1-5-8(6-10-4)9(12)11-7(2)3/h5-7H,1,4H2,2-3H3,(H,11,12)/b8-6+
InChIKeyHMQLAQFUHYASSC-SOFGYWHQSA-N
XLogP1.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide?
The IUPAC name of (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide (CID 178037139) is (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide.
What is the SMILES notation for (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide?
The canonical SMILES for (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide is C=C/C(=C\N=C)C(=O)NC(C)C.
What is the InChIKey of (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide?
The InChIKey is HMQLAQFUHYASSC-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5-8(6-10-4)9(12)11-7(2)3/h5-7H,1,4H2,2-3H3,(H,11,12)/b8-6+.
What are the key properties of (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide?
(2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide has a molecular weight of 166.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(methylideneamino)methylidene]-N-propan-2-ylbut-3-enamide is sourced from PubChem (CID 178037139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).