(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid

C9H5BrCl2O2 — CID 171032879

IUPAC(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)ccc(Br)c1Cl
InChIInChI=1S/C9H5BrCl2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyLESFGUVZUBGBLK-DAFODLJHSA-N
MW295.95 g/mol
LogP3.85
Rot. Bonds2

About (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid

(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid (PubChem CID 171032879) has the molecular formula C9H5BrCl2O2 and a molecular weight of 295.95 g/mol. Its IUPAC name is (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
PubChem CID171032879
Molecular FormulaC9H5BrCl2O2
Molecular Weight295.95 g/mol
Exact Mass293.88
IUPAC Name(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)ccc(Br)c1Cl
InChIInChI=1S/C9H5BrCl2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKeyLESFGUVZUBGBLK-DAFODLJHSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.95
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
CID 175232867
5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 75967000
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
CID 67020007
(E)-3-[6-(2-bromophenyl)-4-[5-(2-bromophenyl)-4-[(E)-2-carboxyethenyl]-2,3-dichlorophenyl]sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
CID 87973992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid (CID 171032879) is (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)ccc(Br)c1Cl.
What is the InChIKey of (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid?
The InChIKey is LESFGUVZUBGBLK-DAFODLJHSA-N. The full InChI is InChI=1S/C9H5BrCl2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+.
What are the key properties of (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid?
(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid has a molecular weight of 295.95 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 171032879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).