(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid

C8H7NO4 — CID 174788239

IUPAC(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)On1cccc1
InChIInChI=1S/C8H7NO4/c10-7(11)3-4-8(12)13-9-5-1-2-6-9/h1-6H,(H,10,11)/b4-3-
InChIKeyAFMJNLNBYIUAKI-ARJAWSKDSA-N
MW181.15 g/mol
LogP0.08
Rot. Bonds3

About (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid

(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid (PubChem CID 174788239) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid
PubChem CID174788239
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)On1cccc1
InChIInChI=1S/C8H7NO4/c10-7(11)3-4-8(12)13-9-5-1-2-6-9/h1-6H,(H,10,11)/b4-3-
InChIKeyAFMJNLNBYIUAKI-ARJAWSKDSA-N
XLogP0.08
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-piperidin-1-yloxybut-2-enoic acid
CID 54120828
(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoic acid
CID 87272120
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-4-dimethylsilyloxy-4-oxobut-2-enoic acid
CID 174869396
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;manganese
CID 87121555

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid (CID 174788239) is (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid is O=C(O)/C=C\C(=O)On1cccc1.
What is the InChIKey of (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid?
The InChIKey is AFMJNLNBYIUAKI-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7(11)3-4-8(12)13-9-5-1-2-6-9/h1-6H,(H,10,11)/b4-3-.
What are the key properties of (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid?
(Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid has a molecular weight of 181.15 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-pyrrol-1-yloxybut-2-enoic acid is sourced from PubChem (CID 174788239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).