4-N-acetylbut-2-enedihydrazide

C6H10N4O3 — CID 54066922

IUPAC4-N-acetylbut-2-enedihydrazide
SMILESCC(=O)N(N)C(=O)C=CC(=O)NN
InChIInChI=1S/C6H10N4O3/c1-4(11)10(8)6(13)3-2-5(12)9-7/h2-3H,7-8H2,1H3,(H,9,12)
InChIKeyMDQJTJGAGXYQCM-UHFFFAOYSA-N
MW186.17 g/mol
LogP-2.22
Rot. Bonds2

About 4-N-acetylbut-2-enedihydrazide

4-N-acetylbut-2-enedihydrazide (PubChem CID 54066922) has the molecular formula C6H10N4O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is 4-N-acetylbut-2-enedihydrazide.

Molecular Properties

Compound Name4-N-acetylbut-2-enedihydrazide
PubChem CID54066922
Molecular FormulaC6H10N4O3
Molecular Weight186.17 g/mol
Exact Mass186.08
IUPAC Name4-N-acetylbut-2-enedihydrazide
SMILESCC(=O)N(N)C(=O)C=CC(=O)NN
InChIInChI=1S/C6H10N4O3/c1-4(11)10(8)6(13)3-2-5(12)9-7/h2-3H,7-8H2,1H3,(H,9,12)
InChIKeyMDQJTJGAGXYQCM-UHFFFAOYSA-N
XLogP-2.22
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 4-N-acetylbut-2-enedihydrazide?
The IUPAC name of 4-N-acetylbut-2-enedihydrazide (CID 54066922) is 4-N-acetylbut-2-enedihydrazide.
What is the SMILES notation for 4-N-acetylbut-2-enedihydrazide?
The canonical SMILES for 4-N-acetylbut-2-enedihydrazide is CC(=O)N(N)C(=O)C=CC(=O)NN.
What is the InChIKey of 4-N-acetylbut-2-enedihydrazide?
The InChIKey is MDQJTJGAGXYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3/c1-4(11)10(8)6(13)3-2-5(12)9-7/h2-3H,7-8H2,1H3,(H,9,12).
What are the key properties of 4-N-acetylbut-2-enedihydrazide?
4-N-acetylbut-2-enedihydrazide has a molecular weight of 186.17 g/mol, XLogP of -2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-acetylbut-2-enedihydrazide is sourced from PubChem (CID 54066922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).