(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid

C11H8Br2O3 — CID 23443537

IUPAC(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(C(=O)Br)cc1)CBr
InChIInChI=1S/C11H8Br2O3/c12-6-9(11(15)16)5-7-1-3-8(4-2-7)10(13)14/h1-5H,6H2,(H,15,16)/b9-5+
InChIKeyDJYXSBCSPQBZFB-WEVVVXLNSA-N
MW347.99 g/mol
LogP3.08
Rot. Bonds4

About (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid

(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid (PubChem CID 23443537) has the molecular formula C11H8Br2O3 and a molecular weight of 347.99 g/mol. Its IUPAC name is (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
PubChem CID23443537
Molecular FormulaC11H8Br2O3
Molecular Weight347.99 g/mol
Exact Mass345.88
IUPAC Name(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(C(=O)Br)cc1)CBr
InChIInChI=1S/C11H8Br2O3/c12-6-9(11(15)16)5-7-1-3-8(4-2-7)10(13)14/h1-5H,6H2,(H,15,16)/b9-5+
InChIKeyDJYXSBCSPQBZFB-WEVVVXLNSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.99
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid (CID 23443537) is (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid is O=C(O)/C(=C/c1ccc(C(=O)Br)cc1)CBr.
What is the InChIKey of (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid?
The InChIKey is DJYXSBCSPQBZFB-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H8Br2O3/c12-6-9(11(15)16)5-7-1-3-8(4-2-7)10(13)14/h1-5H,6H2,(H,15,16)/b9-5+.
What are the key properties of (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid?
(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid has a molecular weight of 347.99 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 23443537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).