(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid

C9H6BrClO2 — CID 6199652

IUPAC(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(Br)=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)/b8-5-
InChIKeyDDYJDDDXFYJNDR-YVMONPNESA-N
MW261.50 g/mol
LogP3.16
Rot. Bonds2

About (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid

(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid (PubChem CID 6199652) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
PubChem CID6199652
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(Br)=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)/b8-5-
InChIKeyDDYJDDDXFYJNDR-YVMONPNESA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid (CID 6199652) is (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid is O=C(O)/C(Br)=C/c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The InChIKey is DDYJDDDXFYJNDR-YVMONPNESA-N. The full InChI is InChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)/b8-5-.
What are the key properties of (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
(Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid has a molecular weight of 261.50 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-(4-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 6199652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).