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

C7H6BrNO2 — CID 58966993

IUPAC(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c[nH]1
InChIInChI=1S/C7H6BrNO2/c8-5-3-6(9-4-5)1-2-7(10)11/h1-4,9H,(H,10,11)/b2-1+
InChIKeyGXKSYSNHPPASFC-OWOJBTEDSA-N
MW216.03 g/mol
LogP1.88
Rot. Bonds2

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

(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid (PubChem CID 58966993) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
PubChem CID58966993
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)c[nH]1
InChIInChI=1S/C7H6BrNO2/c8-5-3-6(9-4-5)1-2-7(10)11/h1-4,9H,(H,10,11)/b2-1+
InChIKeyGXKSYSNHPPASFC-OWOJBTEDSA-N
XLogP1.88
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 51.88
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

ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
(E)-3-[4-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]prop-2-enoic acid
CID 68635074
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
(E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169461179
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
CID 124907486
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid (CID 58966993) is (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)c[nH]1.
What is the InChIKey of (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid?
The InChIKey is GXKSYSNHPPASFC-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-5-3-6(9-4-5)1-2-7(10)11/h1-4,9H,(H,10,11)/b2-1+.
What are the key properties of (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid?
(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid has a molecular weight of 216.03 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 58966993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).