methyl 4-(2,5-diformylpyrrol-1-yl)butanoate

C11H13NO4 — CID 131856411

IUPACmethyl 4-(2,5-diformylpyrrol-1-yl)butanoate
SMILESCOC(=O)CCCn1c(C=O)ccc1C=O
InChIInChI=1S/C11H13NO4/c1-16-11(15)3-2-6-12-9(7-13)4-5-10(12)8-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyJLPIJPOPYFIIDW-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.07
Rot. Bonds6

About methyl 4-(2,5-diformylpyrrol-1-yl)butanoate

methyl 4-(2,5-diformylpyrrol-1-yl)butanoate (PubChem CID 131856411) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-(2,5-diformylpyrrol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-diformylpyrrol-1-yl)butanoate
PubChem CID131856411
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 4-(2,5-diformylpyrrol-1-yl)butanoate
SMILESCOC(=O)CCCn1c(C=O)ccc1C=O
InChIInChI=1S/C11H13NO4/c1-16-11(15)3-2-6-12-9(7-13)4-5-10(12)8-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyJLPIJPOPYFIIDW-UHFFFAOYSA-N
XLogP1.07
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-diformylpyrrol-1-yl)butanoate?
The IUPAC name of methyl 4-(2,5-diformylpyrrol-1-yl)butanoate (CID 131856411) is methyl 4-(2,5-diformylpyrrol-1-yl)butanoate.
What is the SMILES notation for methyl 4-(2,5-diformylpyrrol-1-yl)butanoate?
The canonical SMILES for methyl 4-(2,5-diformylpyrrol-1-yl)butanoate is COC(=O)CCCn1c(C=O)ccc1C=O.
What is the InChIKey of methyl 4-(2,5-diformylpyrrol-1-yl)butanoate?
The InChIKey is JLPIJPOPYFIIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-11(15)3-2-6-12-9(7-13)4-5-10(12)8-14/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of methyl 4-(2,5-diformylpyrrol-1-yl)butanoate?
methyl 4-(2,5-diformylpyrrol-1-yl)butanoate has a molecular weight of 223.23 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-diformylpyrrol-1-yl)butanoate is sourced from PubChem (CID 131856411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).