3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid

C8H5Cl2NO2 — CID 173482984

IUPAC3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cl)c(Cl)n1
InChIInChI=1S/C8H5Cl2NO2/c9-6-3-1-5(11-8(6)10)2-4-7(12)13/h1-4H,(H,12,13)
InChIKeyQLRCFSOWQLFGRF-UHFFFAOYSA-N
MW218.04 g/mol
LogP2.49
Rot. Bonds2

About 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid

3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid (PubChem CID 173482984) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
PubChem CID173482984
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cl)c(Cl)n1
InChIInChI=1S/C8H5Cl2NO2/c9-6-3-1-5(11-8(6)10)2-4-7(12)13/h1-4H,(H,12,13)
InChIKeyQLRCFSOWQLFGRF-UHFFFAOYSA-N
XLogP2.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 52.49
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-(6-chloropyridazin-3-yl)prop-2-enoic acid
CID 89103821
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
(E)-3-(5-hydroxy-6-methoxy-2-pyridinyl)prop-2-enoic acid
CID 135185445
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
CID 82241904
(E)-3-(7-methylquinolin-2-yl)prop-2-enoic acid
CID 68679824
(E)-3-(2-amino-6-chloropyrimidin-4-yl)prop-2-enoic acid
CID 134562784
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
methyl 3-(5-amino-6-chloro-2-pyridinyl)prop-2-enoate
CID 169478728
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid (CID 173482984) is 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(Cl)c(Cl)n1.
What is the InChIKey of 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid?
The InChIKey is QLRCFSOWQLFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-6-3-1-5(11-8(6)10)2-4-7(12)13/h1-4H,(H,12,13).
What are the key properties of 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid?
3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid has a molecular weight of 218.04 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 173482984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).