2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide

C12H19N3O4 — CID 174277873

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide
SMILESCNNC(=O)COCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O4/c1-12(2,15-10(17)4-5-11(15)18)6-7-19-8-9(16)14-13-3/h4-5,13H,6-8H2,1-3H3,(H,14,16)
InChIKeyUATIFQUCUVYYSL-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.65
Rot. Bonds7

About 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide

2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide (PubChem CID 174277873) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide
PubChem CID174277873
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide
SMILESCNNC(=O)COCCC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C12H19N3O4/c1-12(2,15-10(17)4-5-11(15)18)6-7-19-8-9(16)14-13-3/h4-5,13H,6-8H2,1-3H3,(H,14,16)
InChIKeyUATIFQUCUVYYSL-UHFFFAOYSA-N
XLogP-0.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide (CID 174277873) is 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide is CNNC(=O)COCCC(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide?
The InChIKey is UATIFQUCUVYYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,15-10(17)4-5-11(15)18)6-7-19-8-9(16)14-13-3/h4-5,13H,6-8H2,1-3H3,(H,14,16).
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide?
2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide has a molecular weight of 269.30 g/mol, XLogP of -0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide is sourced from PubChem (CID 174277873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).