(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide

C9H16N4O3 — CID 88873759

IUPAC(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide
SMILESCC(=O)NNC(=O)/C(C)=C/C(=O)NCCN
InChIInChI=1S/C9H16N4O3/c1-6(5-8(15)11-4-3-10)9(16)13-12-7(2)14/h5H,3-4,10H2,1-2H3,(H,11,15)(H,12,14)(H,13,16)/b6-5+
InChIKeyGHCRGZLNXPXLDU-AATRIKPKSA-N
MW228.25 g/mol
LogP-1.83
Rot. Bonds4

About (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide

(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide (PubChem CID 88873759) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide
PubChem CID88873759
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide
SMILESCC(=O)NNC(=O)/C(C)=C/C(=O)NCCN
InChIInChI=1S/C9H16N4O3/c1-6(5-8(15)11-4-3-10)9(16)13-12-7(2)14/h5H,3-4,10H2,1-2H3,(H,11,15)(H,12,14)(H,13,16)/b6-5+
InChIKeyGHCRGZLNXPXLDU-AATRIKPKSA-N
XLogP-1.83
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide (CID 88873759) is (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide is CC(=O)NNC(=O)/C(C)=C/C(=O)NCCN.
What is the InChIKey of (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide?
The InChIKey is GHCRGZLNXPXLDU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6(5-8(15)11-4-3-10)9(16)13-12-7(2)14/h5H,3-4,10H2,1-2H3,(H,11,15)(H,12,14)(H,13,16)/b6-5+.
What are the key properties of (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide?
(E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide has a molecular weight of 228.25 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-acetylhydrazinyl)-N-(2-aminoethyl)-3-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 88873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).