(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

C10H8BrO2- — CID 2517833

IUPAC(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-6H,1H3,(H,12,13)/p-1/b5-4+
InChIKeyRAVBNEMTZQOKCD-SNAWJCMRSA-M
MW240.08 g/mol
LogP1.52
Rot. Bonds2

About (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate

(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 2517833) has the molecular formula C10H8BrO2- and a molecular weight of 240.08 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID2517833
Molecular FormulaC10H8BrO2-
Molecular Weight240.08 g/mol
Exact Mass238.97
IUPAC Name(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-6H,1H3,(H,12,13)/p-1/b5-4+
InChIKeyRAVBNEMTZQOKCD-SNAWJCMRSA-M
XLogP1.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.08
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 2517833) is (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)[O-])c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is RAVBNEMTZQOKCD-SNAWJCMRSA-M. The full InChI is InChI=1S/C10H9BrO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-6H,1H3,(H,12,13)/p-1/b5-4+.
What are the key properties of (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate?
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 240.08 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 2517833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).