(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid

C8H9NO4 — CID 141170159

IUPAC(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)N1C=CCC1
InChIInChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1,3,5H,2,4H2,(H,10,11)(H,12,13)/b6-5-
InChIKeyRYTAFXRNJYDFCZ-WAYWQWQTSA-N
MW183.16 g/mol
LogP0.26
Rot. Bonds3

About (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid

(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid (PubChem CID 141170159) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid
PubChem CID141170159
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)N1C=CCC1
InChIInChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1,3,5H,2,4H2,(H,10,11)(H,12,13)/b6-5-
InChIKeyRYTAFXRNJYDFCZ-WAYWQWQTSA-N
XLogP0.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid (CID 141170159) is (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)N1C=CCC1.
What is the InChIKey of (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid?
The InChIKey is RYTAFXRNJYDFCZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H9NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h1,3,5H,2,4H2,(H,10,11)(H,12,13)/b6-5-.
What are the key properties of (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid?
(Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid has a molecular weight of 183.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3-dihydropyrrol-1-yl)but-2-enedioic acid is sourced from PubChem (CID 141170159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).