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

C8H9NO2 — CID 116866025

IUPAC(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cc[nH]c1
InChIInChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h1,3-6,9H,2H2,(H,10,11)/b3-1+
InChIKeyPDEYGGZMXQRSCF-HNQUOIGGSA-N
MW151.16 g/mol
LogP1.20
Rot. Bonds3

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

(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid (PubChem CID 116866025) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid
PubChem CID116866025
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1cc[nH]c1
InChIInChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h1,3-6,9H,2H2,(H,10,11)/b3-1+
InChIKeyPDEYGGZMXQRSCF-HNQUOIGGSA-N
XLogP1.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-but-2-enyl]-1H-pyrrole
CID 145123037
(E)-4-(4-formylphenyl)but-2-enoic acid
CID 167512845
(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
CID 5372325
(E)-4-(4-methoxyphenyl)but-2-enoic acid
CID 67215752
4-(4-methoxyphenyl)but-2-enoic acid
CID 57252854
(E)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
2-(1H-pyrrol-3-yl)acetamide
CID 22722167
hepta-2,5-dienedioic acid
CID 74058962
(Z)-4-(6-oxo-1H-pyridin-2-yl)but-2-enoic acid
CID 54610516
(E)-4-(3-phenoxyphenyl)but-2-enoic acid
CID 12054491
4-(4-ethenoxycarbonylphenyl)but-2-enoic acid
CID 67806708

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid (CID 116866025) is (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid is O=C(O)/C=C/Cc1cc[nH]c1.
What is the InChIKey of (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid?
The InChIKey is PDEYGGZMXQRSCF-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H9NO2/c10-8(11)3-1-2-7-4-5-9-6-7/h1,3-6,9H,2H2,(H,10,11)/b3-1+.
What are the key properties of (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid?
(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid has a molecular weight of 151.16 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1H-pyrrol-3-yl)but-2-enoic acid is sourced from PubChem (CID 116866025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).