3-(3-bromo-5-chlorophenyl)prop-2-enoic acid

C9H6BrClO2 — CID 53401688

IUPAC3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H6BrClO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)
InChIKeyXURPZVOWFXSPGJ-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.20
Rot. Bonds2

About 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid

3-(3-bromo-5-chlorophenyl)prop-2-enoic acid (PubChem CID 53401688) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
PubChem CID53401688
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H6BrClO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)
InChIKeyXURPZVOWFXSPGJ-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
CID 124907486
(E)-3-(3-chloro-5-nitrophenyl)prop-2-enoic acid
CID 21404179
(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600792
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
(Z)-3-(3,5-dichlorophenyl)prop-2-enamide
CID 170876496
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid (CID 53401688) is 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid?
The InChIKey is XURPZVOWFXSPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13).
What are the key properties of 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid?
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid has a molecular weight of 261.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 53401688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).