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

C9H6BrClO2 — CID 4737526

IUPAC2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(Br)=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)
InChIKeyDDYJDDDXFYJNDR-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.16
Rot. Bonds2

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

2-bromo-3-(4-chlorophenyl)prop-2-enoic acid (PubChem CID 4737526) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
PubChem CID4737526
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name2-bromo-3-(4-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(Br)=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5H,(H,12,13)
InChIKeyDDYJDDDXFYJNDR-UHFFFAOYSA-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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Related Compounds

(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
(E)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 5384034
(Z)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 98061190
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
1-chloro-4-(2,2-diiodoethenyl)benzene
CID 6422982

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid (CID 4737526) is 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid is O=C(O)C(Br)=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
The InChIKey is DDYJDDDXFYJNDR-UHFFFAOYSA-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).
What are the key properties of 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid?
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 2-bromo-3-(4-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 4737526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).