butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate

C11H16N2O5 — CID 21099825

IUPACbutanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate
SMILESCCCC=O.CCOC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4.C4H8O/c1-2-13-7(12)8-9-5(10)3-4-6(9)11;1-2-3-4-5/h3-4H,2H2,1H3,(H,8,12);4H,2-3H2,1H3
InChIKeyFLDYAUDTQHTPOV-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.56
Rot. Bonds4

About butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate

butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate (PubChem CID 21099825) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate.

Molecular Properties

Compound Namebutanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate
PubChem CID21099825
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Namebutanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate
SMILESCCCC=O.CCOC(=O)NN1C(=O)C=CC1=O
InChIInChI=1S/C7H8N2O4.C4H8O/c1-2-13-7(12)8-9-5(10)3-4-6(9)11;1-2-3-4-5/h3-4H,2H2,1H3,(H,8,12);4H,2-3H2,1H3
InChIKeyFLDYAUDTQHTPOV-UHFFFAOYSA-N
XLogP0.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The IUPAC name of butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate (CID 21099825) is butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate.
What is the SMILES notation for butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The canonical SMILES for butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate is CCCC=O.CCOC(=O)NN1C(=O)C=CC1=O.
What is the InChIKey of butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate?
The InChIKey is FLDYAUDTQHTPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4.C4H8O/c1-2-13-7(12)8-9-5(10)3-4-6(9)11;1-2-3-4-5/h3-4H,2H2,1H3,(H,8,12);4H,2-3H2,1H3.
What are the key properties of butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate?
butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate has a molecular weight of 256.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;ethyl N-(2,5-dioxopyrrol-1-yl)carbamate is sourced from PubChem (CID 21099825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).