4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid

C9H11NO3 — CID 126589476

IUPAC4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid
SMILESC=C1C=CC(=O)N1CCCC(=O)O
InChIInChI=1S/C9H11NO3/c1-7-4-5-8(11)10(7)6-2-3-9(12)13/h4-5H,1-3,6H2,(H,12,13)
InChIKeyIROCGEPTDUYWFI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.76
Rot. Bonds4

About 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid

4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid (PubChem CID 126589476) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid
PubChem CID126589476
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid
SMILESC=C1C=CC(=O)N1CCCC(=O)O
InChIInChI=1S/C9H11NO3/c1-7-4-5-8(11)10(7)6-2-3-9(12)13/h4-5H,1-3,6H2,(H,12,13)
InChIKeyIROCGEPTDUYWFI-UHFFFAOYSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid?
The IUPAC name of 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid (CID 126589476) is 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid is C=C1C=CC(=O)N1CCCC(=O)O.
What is the InChIKey of 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid?
The InChIKey is IROCGEPTDUYWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7-4-5-8(11)10(7)6-2-3-9(12)13/h4-5H,1-3,6H2,(H,12,13).
What are the key properties of 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid?
4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidene-5-oxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 126589476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).