2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid

C8H7NO4 — CID 141351697

IUPAC2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H7NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3H,1,4H2,(H,12,13)
InChIKeyRDFPPVLPRAWERJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.45
Rot. Bonds3

About 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid

2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid (PubChem CID 141351697) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
PubChem CID141351697
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C8H7NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3H,1,4H2,(H,12,13)
InChIKeyRDFPPVLPRAWERJ-UHFFFAOYSA-N
XLogP-0.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid (CID 141351697) is 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
The InChIKey is RDFPPVLPRAWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5(8(12)13)4-9-6(10)2-3-7(9)11/h2-3H,1,4H2,(H,12,13).
What are the key properties of 2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid?
2-[(2,5-dioxopyrrol-1-yl)methyl]prop-2-enoic acid has a molecular weight of 181.15 g/mol, XLogP of -0.45, 3 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)methyl]prop-2-enoic acid is sourced from PubChem (CID 141351697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).