(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid

C8H7NO3 — CID 103689342

IUPAC(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C8H7NO3/c10-7(8(11)12)4-3-6-2-1-5-9-6/h1-5,9H,(H,11,12)/b4-3+
InChIKeyQSTJZSDRTMWQEL-ONEGZZNKSA-N
MW165.15 g/mol
LogP0.68
Rot. Bonds3

About (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid

(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid (PubChem CID 103689342) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid
PubChem CID103689342
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid
SMILESO=C(O)C(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C8H7NO3/c10-7(8(11)12)4-3-6-2-1-5-9-6/h1-5,9H,(H,11,12)/b4-3+
InChIKeyQSTJZSDRTMWQEL-ONEGZZNKSA-N
XLogP0.68
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
(E)-N-hydroxy-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 87266341
(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
CID 144808645
2-[2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrrole
CID 67418156
1-(4-iodophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2939643
(E)-1-(4-bromophenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19541396
(2E,4E)-2-cyano-5-(1H-pyrrol-2-yl)penta-2,4-dienoic acid
CID 19772717
1-(4-ethenylphenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 71400439
(E)-1-(5-methylthiophen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19555209
2-[(Z)-2-methylsulfonylethenyl]-1H-pyrrole
CID 92857176
2-(1H-pyrrol-2-ylmethylidene)butanoic acid
CID 70372253
(Z)-3-(1H-pyrrol-2-yl)prop-2-en-1-ol
CID 55287867

Frequently Asked Questions

What is the IUPAC name of (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid?
The IUPAC name of (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid (CID 103689342) is (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid.
What is the SMILES notation for (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid?
The canonical SMILES for (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid is O=C(O)C(=O)/C=C/c1ccc[nH]1.
What is the InChIKey of (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid?
The InChIKey is QSTJZSDRTMWQEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7NO3/c10-7(8(11)12)4-3-6-2-1-5-9-6/h1-5,9H,(H,11,12)/b4-3+.
What are the key properties of (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid?
(E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid has a molecular weight of 165.15 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-4-(1H-pyrrol-2-yl)but-3-enoic acid is sourced from PubChem (CID 103689342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).