(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid

C10H6BrNO2 — CID 118997820

IUPAC(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C10H6BrNO2/c11-9-3-1-7(6-12)5-8(9)2-4-10(13)14/h1-5H,(H,13,14)/b4-2+
InChIKeyRIFJZHXHJDJJDD-DUXPYHPUSA-N
MW252.07 g/mol
LogP2.42
Rot. Bonds2

About (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid

(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid (PubChem CID 118997820) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
PubChem CID118997820
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
SMILESN#Cc1ccc(Br)c(/C=C/C(=O)O)c1
InChIInChI=1S/C10H6BrNO2/c11-9-3-1-7(6-12)5-8(9)2-4-10(13)14/h1-5H,(H,13,14)/b4-2+
InChIKeyRIFJZHXHJDJJDD-DUXPYHPUSA-N
XLogP2.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
CID 170837570
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
3-benzoyl-4-bromobenzonitrile
CID 91883965
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid
CID 68754325
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
CID 70192814

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid (CID 118997820) is (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid is N#Cc1ccc(Br)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid?
The InChIKey is RIFJZHXHJDJJDD-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-9-3-1-7(6-12)5-8(9)2-4-10(13)14/h1-5H,(H,13,14)/b4-2+.
What are the key properties of (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid?
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid has a molecular weight of 252.07 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid is sourced from PubChem (CID 118997820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).