2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid

C10H13NO4 — CID 58822034

IUPAC2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid
SMILESCCCCN1C(=O)C=C(CC(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-11-8(12)5-7(10(11)15)6-9(13)14/h5H,2-4,6H2,1H3,(H,13,14)
InChIKeyYYDIKKHCFHAAOW-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.56
Rot. Bonds5

About 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid

2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid (PubChem CID 58822034) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid
PubChem CID58822034
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid
SMILESCCCCN1C(=O)C=C(CC(=O)O)C1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-11-8(12)5-7(10(11)15)6-9(13)14/h5H,2-4,6H2,1H3,(H,13,14)
InChIKeyYYDIKKHCFHAAOW-UHFFFAOYSA-N
XLogP0.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid?
The IUPAC name of 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid (CID 58822034) is 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid is CCCCN1C(=O)C=C(CC(=O)O)C1=O.
What is the InChIKey of 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid?
The InChIKey is YYDIKKHCFHAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-4-11-8(12)5-7(10(11)15)6-9(13)14/h5H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid?
2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2,5-dioxopyrrol-3-yl)acetic acid is sourced from PubChem (CID 58822034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).