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

C7H7NO2 — CID 5372325

IUPAC(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc[nH]c1
InChIInChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+
InChIKeyGDACOBAFWPGBOL-OWOJBTEDSA-N
MW137.14 g/mol
LogP1.11
Rot. Bonds2

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

(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid (PubChem CID 5372325) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
PubChem CID5372325
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc[nH]c1
InChIInChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+
InChIKeyGDACOBAFWPGBOL-OWOJBTEDSA-N
XLogP1.11
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 51.11
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

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
1H-azepine;3-phenylprop-2-enoic acid
CID 174842198
(E)-4-(1H-pyrrol-3-yl)but-2-enoic acid
CID 116866025
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid (CID 5372325) is (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc[nH]c1.
What is the InChIKey of (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid?
The InChIKey is GDACOBAFWPGBOL-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)/b2-1+.
What are the key properties of (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid?
(E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid has a molecular weight of 137.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-pyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 5372325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).