(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide

C7H11N3O — CID 91045325

IUPAC(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide
SMILESC=C/C(=C\N/C=N/C)C(N)=O
InChIInChI=1S/C7H11N3O/c1-3-6(7(8)11)4-10-5-9-2/h3-5H,1H2,2H3,(H2,8,11)(H,9,10)/b6-4+
InChIKeyYNRWSFWVAWEKGY-GQCTYLIASA-N
MW153.18 g/mol
LogP-0.21
Rot. Bonds4

About (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide

(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide (PubChem CID 91045325) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide
PubChem CID91045325
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide
SMILESC=C/C(=C\N/C=N/C)C(N)=O
InChIInChI=1S/C7H11N3O/c1-3-6(7(8)11)4-10-5-9-2/h3-5H,1H2,2H3,(H2,8,11)(H,9,10)/b6-4+
InChIKeyYNRWSFWVAWEKGY-GQCTYLIASA-N
XLogP-0.21
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(methyliminomethylamino)methylidene]but-3-enamide?
The IUPAC name of (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide (CID 91045325) is (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide.
What is the SMILES notation for (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide?
The canonical SMILES for (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide is C=C/C(=C\N/C=N/C)C(N)=O.
What is the InChIKey of (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide?
The InChIKey is YNRWSFWVAWEKGY-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11N3O/c1-3-6(7(8)11)4-10-5-9-2/h3-5H,1H2,2H3,(H2,8,11)(H,9,10)/b6-4+.
What are the key properties of (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide?
(2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide has a molecular weight of 153.18 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(methyliminomethylamino)methylidene]but-3-enamide is sourced from PubChem (CID 91045325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).