2-methanimidoylbut-2-enamide

C5H8N2O — CID 123394024

IUPAC2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=CC)C(N)=O
InChIInChI=1S/C5H8N2O/c1-2-4(3-6)5(7)8/h2-3,6H,1H3,(H2,7,8)/b4-2?,6-3+
InChIKeyVGKBIAUNTMYNBR-NZMBGBRNSA-N
MW112.13 g/mol
LogP0.07
Rot. Bonds2

About 2-methanimidoylbut-2-enamide

2-methanimidoylbut-2-enamide (PubChem CID 123394024) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Name2-methanimidoylbut-2-enamide
PubChem CID123394024
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=CC)C(N)=O
InChIInChI=1S/C5H8N2O/c1-2-4(3-6)5(7)8/h2-3,6H,1H3,(H2,7,8)/b4-2?,6-3+
InChIKeyVGKBIAUNTMYNBR-NZMBGBRNSA-N
XLogP0.07
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoylbut-2-enamide?
The IUPAC name of 2-methanimidoylbut-2-enamide (CID 123394024) is 2-methanimidoylbut-2-enamide.
What is the SMILES notation for 2-methanimidoylbut-2-enamide?
The canonical SMILES for 2-methanimidoylbut-2-enamide is [H]/N=C/C(=CC)C(N)=O.
What is the InChIKey of 2-methanimidoylbut-2-enamide?
The InChIKey is VGKBIAUNTMYNBR-NZMBGBRNSA-N. The full InChI is InChI=1S/C5H8N2O/c1-2-4(3-6)5(7)8/h2-3,6H,1H3,(H2,7,8)/b4-2?,6-3+.
What are the key properties of 2-methanimidoylbut-2-enamide?
2-methanimidoylbut-2-enamide has a molecular weight of 112.13 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylbut-2-enamide is sourced from PubChem (CID 123394024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).