3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid

C8H5BrClNO2 — CID 169461106

IUPAC3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cnc1Cl
InChIInChI=1S/C8H5BrClNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13)
InChIKeyGGRVZCQOOMQNJK-UHFFFAOYSA-N
MW262.49 g/mol
LogP2.60
Rot. Bonds2

About 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid

3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid (PubChem CID 169461106) has the molecular formula C8H5BrClNO2 and a molecular weight of 262.49 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid
PubChem CID169461106
Molecular FormulaC8H5BrClNO2
Molecular Weight262.49 g/mol
Exact Mass260.92
IUPAC Name3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)cnc1Cl
InChIInChI=1S/C8H5BrClNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13)
InChIKeyGGRVZCQOOMQNJK-UHFFFAOYSA-N
XLogP2.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.49
LogP ≤ 52.60
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

3-(5-bromo-2-fluoro-3-pyridinyl)prop-2-enoic acid
CID 169461179
(Z)-3-(5-bromo-2-methoxy-3-pyridinyl)prop-2-enoic acid
CID 42553141
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
5-bromo-3-formylpyridine-2-carboxylic acid
CID 90456773
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
5-bromo-2-chloropyridine-3-carboxamide;5-bromo-2-chloropyridine-3-carboxylic acid
CID 167685517
(E)-3-(4-bromo-2,6-dichloro-3-pyridinyl)prop-2-enoic acid
CID 175232867
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
2-(5-bromo-2-chloro-3-pyridinyl)acetamide
CID 131075466
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid (CID 169461106) is 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Br)cnc1Cl.
What is the InChIKey of 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is GGRVZCQOOMQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO2/c9-6-3-5(1-2-7(12)13)8(10)11-4-6/h1-4H,(H,12,13).
What are the key properties of 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid?
3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 262.49 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169461106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).