2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid

C9H11NO5 — CID 66653146

IUPAC2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid
SMILESO=C(O)COCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO5/c11-7-2-3-8(12)10(7)4-1-5-15-6-9(13)14/h2-3H,1,4-6H2,(H,13,14)
InChIKeyPCTFNRHBQVOWGC-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.60
Rot. Bonds6

About 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid

2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid (PubChem CID 66653146) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid
PubChem CID66653146
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid
SMILESO=C(O)COCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO5/c11-7-2-3-8(12)10(7)4-1-5-15-6-9(13)14/h2-3H,1,4-6H2,(H,13,14)
InChIKeyPCTFNRHBQVOWGC-UHFFFAOYSA-N
XLogP-0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid?
The IUPAC name of 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid (CID 66653146) is 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid.
What is the SMILES notation for 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid?
The canonical SMILES for 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid is O=C(O)COCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid?
The InChIKey is PCTFNRHBQVOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c11-7-2-3-8(12)10(7)4-1-5-15-6-9(13)14/h2-3H,1,4-6H2,(H,13,14).
What are the key properties of 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid?
2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid has a molecular weight of 213.19 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxopyrrol-1-yl)propoxy]acetic acid is sourced from PubChem (CID 66653146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).