2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid

C6H5NO6 — CID 130121792

IUPAC2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(O)=C(O)C1=O
InChIInChI=1S/C6H5NO6/c8-2(9)1-7-5(12)3(10)4(11)6(7)13/h10-11H,1H2,(H,8,9)
InChIKeyLQRUPPVTYQXZAH-UHFFFAOYSA-N
MW187.11 g/mol
LogP-1.23
Rot. Bonds2

About 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid

2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid (PubChem CID 130121792) has the molecular formula C6H5NO6 and a molecular weight of 187.11 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid
PubChem CID130121792
Molecular FormulaC6H5NO6
Molecular Weight187.11 g/mol
Exact Mass187.01
IUPAC Name2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid
SMILESO=C(O)CN1C(=O)C(O)=C(O)C1=O
InChIInChI=1S/C6H5NO6/c8-2(9)1-7-5(12)3(10)4(11)6(7)13/h10-11H,1H2,(H,8,9)
InChIKeyLQRUPPVTYQXZAH-UHFFFAOYSA-N
XLogP-1.23
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid (CID 130121792) is 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid is O=C(O)CN1C(=O)C(O)=C(O)C1=O.
What is the InChIKey of 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid?
The InChIKey is LQRUPPVTYQXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO6/c8-2(9)1-7-5(12)3(10)4(11)6(7)13/h10-11H,1H2,(H,8,9).
What are the key properties of 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid?
2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid has a molecular weight of 187.11 g/mol, XLogP of -1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-2,5-dioxopyrrol-1-yl)acetic acid is sourced from PubChem (CID 130121792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).