4-(2,5-dioxopyrrol-1-yl)butyl acetate

C10H13NO4 — CID 54400420

IUPAC4-(2,5-dioxopyrrol-1-yl)butyl acetate
SMILESCC(=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-8(12)15-7-3-2-6-11-9(13)4-5-10(11)14/h4-5H,2-3,6-7H2,1H3
InChIKeyVNAPFKLNYQNBRX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds5

About 4-(2,5-dioxopyrrol-1-yl)butyl acetate

4-(2,5-dioxopyrrol-1-yl)butyl acetate (PubChem CID 54400420) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butyl acetate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butyl acetate
PubChem CID54400420
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butyl acetate
SMILESCC(=O)OCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-8(12)15-7-3-2-6-11-9(13)4-5-10(11)14/h4-5H,2-3,6-7H2,1H3
InChIKeyVNAPFKLNYQNBRX-UHFFFAOYSA-N
XLogP0.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2,5-dioxopyrrol-1-yl)butyl] acetate
CID 57328062
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
ethyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 11171588
2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl acetate
CID 11446725
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11571913
4-Ethoxybutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 17857411
2-Ethoxyethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 17857425
1-[4-[4-(2,5-Dioxopyrrol-1-yl)butoxy]butyl]pyrrole-2,5-dione
CID 17857428
1-(2,5-Dioxopyrrol-1-yl)ethyl acetate
CID 17973877
1-(4-Methoxybutyl)pyrrole-2,5-dione
CID 19421210
3-(2,5-Dioxopyrrol-1-yl)propyl acetate
CID 19748567
1-(3-Ethoxypropyl)pyrrole-2,5-dione
CID 20591597

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butyl acetate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butyl acetate (CID 54400420) is 4-(2,5-dioxopyrrol-1-yl)butyl acetate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butyl acetate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butyl acetate is CC(=O)OCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butyl acetate?
The InChIKey is VNAPFKLNYQNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(12)15-7-3-2-6-11-9(13)4-5-10(11)14/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butyl acetate?
4-(2,5-dioxopyrrol-1-yl)butyl acetate has a molecular weight of 211.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butyl acetate is sourced from PubChem (CID 54400420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).