(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide

C8H11N3O2 — CID 178032883

IUPAC(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide
SMILES[H]/N=C/C=C(\C=N\[H])C(=O)NCC(C)=O
InChIInChI=1S/C8H11N3O2/c1-6(12)5-11-8(13)7(4-10)2-3-9/h2-4,9-10H,5H2,1H3,(H,11,13)/b7-2+,9-3+,10-4+
InChIKeySHWPCNJXDHAJGA-ABIGLJFLSA-N
MW181.20 g/mol
LogP-0.08
Rot. Bonds5

About (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide

(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide (PubChem CID 178032883) has the molecular formula C8H11N3O2 and a molecular weight of 181.20 g/mol. Its IUPAC name is (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide
PubChem CID178032883
Molecular FormulaC8H11N3O2
Molecular Weight181.20 g/mol
Exact Mass181.09
IUPAC Name(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide
SMILES[H]/N=C/C=C(\C=N\[H])C(=O)NCC(C)=O
InChIInChI=1S/C8H11N3O2/c1-6(12)5-11-8(13)7(4-10)2-3-9/h2-4,9-10H,5H2,1H3,(H,11,13)/b7-2+,9-3+,10-4+
InChIKeySHWPCNJXDHAJGA-ABIGLJFLSA-N
XLogP-0.08
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide?
The IUPAC name of (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide (CID 178032883) is (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide.
What is the SMILES notation for (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide?
The canonical SMILES for (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide is [H]/N=C/C=C(\C=N\[H])C(=O)NCC(C)=O.
What is the InChIKey of (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide?
The InChIKey is SHWPCNJXDHAJGA-ABIGLJFLSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6(12)5-11-8(13)7(4-10)2-3-9/h2-4,9-10H,5H2,1H3,(H,11,13)/b7-2+,9-3+,10-4+.
What are the key properties of (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide?
(E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide has a molecular weight of 181.20 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-imino-2-methanimidoyl-N-(2-oxopropyl)but-2-enamide is sourced from PubChem (CID 178032883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).