3-(2-bromophenyl)-2-chloroprop-2-enoic acid

C9H6BrClO2 — CID 175924975

IUPAC3-(2-bromophenyl)-2-chloroprop-2-enoic acid
SMILESO=C(O)C(Cl)=Cc1ccccc1Br
InChIInChI=1S/C9H6BrClO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-5H,(H,12,13)
InChIKeyUKUBMEWZUQWMPB-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.11
Rot. Bonds2

About 3-(2-bromophenyl)-2-chloroprop-2-enoic acid

3-(2-bromophenyl)-2-chloroprop-2-enoic acid (PubChem CID 175924975) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-chloroprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-chloroprop-2-enoic acid
PubChem CID175924975
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name3-(2-bromophenyl)-2-chloroprop-2-enoic acid
SMILESO=C(O)C(Cl)=Cc1ccccc1Br
InChIInChI=1S/C9H6BrClO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-5H,(H,12,13)
InChIKeyUKUBMEWZUQWMPB-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

(Z)-2-chloro-3-(2-methylphenyl)prop-2-enoic acid
CID 88641659
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
CID 82160261
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
CID 145082215
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
(Z)-3-(2-bromophenyl)-N,2-diphenylprop-2-enamide
CID 171983498
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
1-bromo-2-(2,2-diphenoxyethenyl)benzene
CID 138966515

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-chloroprop-2-enoic acid?
The IUPAC name of 3-(2-bromophenyl)-2-chloroprop-2-enoic acid (CID 175924975) is 3-(2-bromophenyl)-2-chloroprop-2-enoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-chloroprop-2-enoic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-chloroprop-2-enoic acid is O=C(O)C(Cl)=Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-chloroprop-2-enoic acid?
The InChIKey is UKUBMEWZUQWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(2-bromophenyl)-2-chloroprop-2-enoic acid?
3-(2-bromophenyl)-2-chloroprop-2-enoic acid has a molecular weight of 261.50 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-chloroprop-2-enoic acid is sourced from PubChem (CID 175924975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).