(3-imino-4-oxobut-1-enyl)-methylazanium

C5H9N2O+ — CID 149018488

IUPAC(3-imino-4-oxobut-1-enyl)-methylazanium
SMILES[H]/N=C(\C=O)C=C[NH2+]C
InChIInChI=1S/C5H8N2O/c1-7-3-2-5(6)4-8/h2-4,6-7H,1H3/p+1/b3-2?,6-5-
InChIKeyQCZUYOQGWFJYLJ-XENQTINKSA-O
MW113.14 g/mol
LogP-1.09
Rot. Bonds3

About (3-imino-4-oxobut-1-enyl)-methylazanium

(3-imino-4-oxobut-1-enyl)-methylazanium (PubChem CID 149018488) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is (3-imino-4-oxobut-1-enyl)-methylazanium.

Molecular Properties

Compound Name(3-imino-4-oxobut-1-enyl)-methylazanium
PubChem CID149018488
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name(3-imino-4-oxobut-1-enyl)-methylazanium
SMILES[H]/N=C(\C=O)C=C[NH2+]C
InChIInChI=1S/C5H8N2O/c1-7-3-2-5(6)4-8/h2-4,6-7H,1H3/p+1/b3-2?,6-5-
InChIKeyQCZUYOQGWFJYLJ-XENQTINKSA-O
XLogP-1.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-imino-4-oxobut-1-enyl)-methylazanium?
The IUPAC name of (3-imino-4-oxobut-1-enyl)-methylazanium (CID 149018488) is (3-imino-4-oxobut-1-enyl)-methylazanium.
What is the SMILES notation for (3-imino-4-oxobut-1-enyl)-methylazanium?
The canonical SMILES for (3-imino-4-oxobut-1-enyl)-methylazanium is [H]/N=C(\C=O)C=C[NH2+]C.
What is the InChIKey of (3-imino-4-oxobut-1-enyl)-methylazanium?
The InChIKey is QCZUYOQGWFJYLJ-XENQTINKSA-O. The full InChI is InChI=1S/C5H8N2O/c1-7-3-2-5(6)4-8/h2-4,6-7H,1H3/p+1/b3-2?,6-5-.
What are the key properties of (3-imino-4-oxobut-1-enyl)-methylazanium?
(3-imino-4-oxobut-1-enyl)-methylazanium has a molecular weight of 113.14 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imino-4-oxobut-1-enyl)-methylazanium is sourced from PubChem (CID 149018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).