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

C10H9BrO3 — CID 676162

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
InChIKeyQABZTGNRWBRJBO-GORDUTHDSA-N
MW257.08 g/mol
LogP2.56
Rot. Bonds3

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

(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid (PubChem CID 676162) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
PubChem CID676162
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
InChIKeyQABZTGNRWBRJBO-GORDUTHDSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid (CID 676162) is (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid is COc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid?
The InChIKey is QABZTGNRWBRJBO-GORDUTHDSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 676162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).