3-(4-bromo-3-methylphenyl)prop-2-enoic acid

C10H9BrO2 — CID 69114236

IUPAC3-(4-bromo-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyXNXYODNQTPMVQG-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.86
Rot. Bonds2

About 3-(4-bromo-3-methylphenyl)prop-2-enoic acid

3-(4-bromo-3-methylphenyl)prop-2-enoic acid (PubChem CID 69114236) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)prop-2-enoic acid
PubChem CID69114236
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name3-(4-bromo-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)
InChIKeyXNXYODNQTPMVQG-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-(4-bromo-3-methylphenyl)prop-2-en-1-ol
CID 83537442
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
N-[3-(4-bromo-3-methylphenyl)prop-2-enyl]acetamide
CID 169466489
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromo-3-methylphenyl)prop-2-enoic acid (CID 69114236) is 3-(4-bromo-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)prop-2-enoic acid?
The InChIKey is XNXYODNQTPMVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(4-bromo-3-methylphenyl)prop-2-enoic acid?
3-(4-bromo-3-methylphenyl)prop-2-enoic acid has a molecular weight of 241.08 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 69114236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).