3-(2-bromo-3-formylphenyl)prop-2-enoic acid

C10H7BrO3 — CID 169461159

IUPAC3-(2-bromo-3-formylphenyl)prop-2-enoic acid
SMILESO=Cc1cccc(C=CC(=O)O)c1Br
InChIInChI=1S/C10H7BrO3/c11-10-7(4-5-9(13)14)2-1-3-8(10)6-12/h1-6H,(H,13,14)
InChIKeyAHEHELNVIOZVBR-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.36
Rot. Bonds3

About 3-(2-bromo-3-formylphenyl)prop-2-enoic acid

3-(2-bromo-3-formylphenyl)prop-2-enoic acid (PubChem CID 169461159) has the molecular formula C10H7BrO3 and a molecular weight of 255.07 g/mol. Its IUPAC name is 3-(2-bromo-3-formylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-bromo-3-formylphenyl)prop-2-enoic acid
PubChem CID169461159
Molecular FormulaC10H7BrO3
Molecular Weight255.07 g/mol
Exact Mass253.96
IUPAC Name3-(2-bromo-3-formylphenyl)prop-2-enoic acid
SMILESO=Cc1cccc(C=CC(=O)O)c1Br
InChIInChI=1S/C10H7BrO3/c11-10-7(4-5-9(13)14)2-1-3-8(10)6-12/h1-6H,(H,13,14)
InChIKeyAHEHELNVIOZVBR-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-bromo-3-formylphenyl)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-bromophenyl)prop-2-enoic acid
CID 688321
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
3-(2,3-diaminophenyl)prop-2-enoic acid
CID 169460294
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoic acid
CID 22990266
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(1,3-benzodioxol-4-yl)prop-2-enoic acid
CID 6113665

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-formylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-bromo-3-formylphenyl)prop-2-enoic acid (CID 169461159) is 3-(2-bromo-3-formylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-bromo-3-formylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-bromo-3-formylphenyl)prop-2-enoic acid is O=Cc1cccc(C=CC(=O)O)c1Br.
What is the InChIKey of 3-(2-bromo-3-formylphenyl)prop-2-enoic acid?
The InChIKey is AHEHELNVIOZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3/c11-10-7(4-5-9(13)14)2-1-3-8(10)6-12/h1-6H,(H,13,14).
What are the key properties of 3-(2-bromo-3-formylphenyl)prop-2-enoic acid?
3-(2-bromo-3-formylphenyl)prop-2-enoic acid has a molecular weight of 255.07 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-formylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169461159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).