methyl 2,5-dioxopyrrole-1-carboxylate

C6H5NO4 — CID 580610

IUPACmethyl 2,5-dioxopyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3
InChIKeyLLAZQXZGAVBLRX-UHFFFAOYSA-N
MW155.11 g/mol
LogP-0.32
Rot. Bonds

About methyl 2,5-dioxopyrrole-1-carboxylate

methyl 2,5-dioxopyrrole-1-carboxylate (PubChem CID 580610) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is methyl 2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxopyrrole-1-carboxylate
PubChem CID580610
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Namemethyl 2,5-dioxopyrrole-1-carboxylate
SMILESCOC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3
InChIKeyLLAZQXZGAVBLRX-UHFFFAOYSA-N
XLogP-0.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of methyl 2,5-dioxopyrrole-1-carboxylate (CID 580610) is methyl 2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for methyl 2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for methyl 2,5-dioxopyrrole-1-carboxylate is COC(=O)N1C(=O)C=CC1=O.
What is the InChIKey of methyl 2,5-dioxopyrrole-1-carboxylate?
The InChIKey is LLAZQXZGAVBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3.
What are the key properties of methyl 2,5-dioxopyrrole-1-carboxylate?
methyl 2,5-dioxopyrrole-1-carboxylate has a molecular weight of 155.11 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 580610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).