3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid

C16H10N2O5 — CID 89001779

IUPAC3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid
SMILESC=C1C=CC(=O)N1c1cc(C(=O)O)cc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C16H10N2O5/c1-9-2-3-13(19)17(9)11-6-10(16(22)23)7-12(8-11)18-14(20)4-5-15(18)21/h2-8H,1H2,(H,22,23)
InChIKeyMEXXUGRCISTGGY-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.23
Rot. Bonds3

About 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid

3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid (PubChem CID 89001779) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid
PubChem CID89001779
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid
SMILESC=C1C=CC(=O)N1c1cc(C(=O)O)cc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C16H10N2O5/c1-9-2-3-13(19)17(9)11-6-10(16(22)23)7-12(8-11)18-14(20)4-5-15(18)21/h2-8H,1H2,(H,22,23)
InChIKeyMEXXUGRCISTGGY-UHFFFAOYSA-N
XLogP1.23
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid (CID 89001779) is 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid is C=C1C=CC(=O)N1c1cc(C(=O)O)cc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid?
The InChIKey is MEXXUGRCISTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c1-9-2-3-13(19)17(9)11-6-10(16(22)23)7-12(8-11)18-14(20)4-5-15(18)21/h2-8H,1H2,(H,22,23).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid?
3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-5-(2-methylidene-5-oxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 89001779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).