(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid

C8H4BrCl2NO2 — CID 175232867

IUPAC(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Br)cc(Cl)nc1Cl
InChIInChI=1S/C8H4BrCl2NO2/c9-5-3-6(10)12-8(11)4(5)1-2-7(13)14/h1-3H,(H,13,14)/b2-1+
InChIKeyPDUZCBAJYRKIIZ-OWOJBTEDSA-N
MW296.94 g/mol
LogP3.25
Rot. Bonds2

About (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid

(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid (PubChem CID 175232867) has the molecular formula C8H4BrCl2NO2 and a molecular weight of 296.94 g/mol. Its IUPAC name is (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
PubChem CID175232867
Molecular FormulaC8H4BrCl2NO2
Molecular Weight296.94 g/mol
Exact Mass294.88
IUPAC Name(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Br)cc(Cl)nc1Cl
InChIInChI=1S/C8H4BrCl2NO2/c9-5-3-6(10)12-8(11)4(5)1-2-7(13)14/h1-3H,(H,13,14)/b2-1+
InChIKeyPDUZCBAJYRKIIZ-OWOJBTEDSA-N
XLogP3.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.94
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-2,6-dichlorophenyl)prop-2-enoic acid
CID 171032879
3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)prop-2-enoic acid
CID 169461203
(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
CID 134562784
3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid
CID 169461106
(E)-3-(4-amino-6-chloropyrimidin-5-yl)prop-2-enoic acid
CID 143245838
(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
CID 170319853
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
CID 54306961
3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
CID 173482984
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(E)-3-[2,4-dibromo-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119009070
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid (CID 175232867) is (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid is O=C(O)/C=C/c1c(Br)cc(Cl)nc1Cl.
What is the InChIKey of (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is PDUZCBAJYRKIIZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H4BrCl2NO2/c9-5-3-6(10)12-8(11)4(5)1-2-7(13)14/h1-3H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid?
(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 296.94 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 175232867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).