2-(2,5-dioxopyrrol-1-yl)acetic acid;methane

C8H13NO4 — CID 159362654

IUPAC2-(2,5-dioxopyrrol-1-yl)acetic acid;methane
SMILESC.C.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.2CH4/c8-4-1-2-5(9)7(4)3-6(10)11;;/h1-2H,3H2,(H,10,11);2*1H4
InChIKeyLISSDBSHLPKMFZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.27
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane

2-(2,5-dioxopyrrol-1-yl)acetic acid;methane (PubChem CID 159362654) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)acetic acid;methane
PubChem CID159362654
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Name2-(2,5-dioxopyrrol-1-yl)acetic acid;methane
SMILESC.C.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.2CH4/c8-4-1-2-5(9)7(4)3-6(10)11;;/h1-2H,3H2,(H,10,11);2*1H4
InChIKeyLISSDBSHLPKMFZ-UHFFFAOYSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.27
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-(2,5-dioxopyrrol-1-yl)acetic acid;methane?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane (CID 159362654) is 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane is C.C.O=C(O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane?
The InChIKey is LISSDBSHLPKMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4.2CH4/c8-4-1-2-5(9)7(4)3-6(10)11;;/h1-2H,3H2,(H,10,11);2*1H4.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane?
2-(2,5-dioxopyrrol-1-yl)acetic acid;methane has a molecular weight of 187.20 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)acetic acid;methane is sourced from PubChem (CID 159362654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).