4-(5-bromo-3-pyridinyl)but-3-enoic acid

C9H8BrNO2 — CID 170484556

IUPAC4-(5-bromo-3-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cncc(Br)c1
InChIInChI=1S/C9H8BrNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13)
InChIKeyVKQNMEFKNHXTAI-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.33
Rot. Bonds3

About 4-(5-bromo-3-pyridinyl)but-3-enoic acid

4-(5-bromo-3-pyridinyl)but-3-enoic acid (PubChem CID 170484556) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)but-3-enoic acid
PubChem CID170484556
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name4-(5-bromo-3-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cncc(Br)c1
InChIInChI=1S/C9H8BrNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13)
InChIKeyVKQNMEFKNHXTAI-UHFFFAOYSA-N
XLogP2.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-3-pyridinyl)but-3-enoic acid
CID 170483048
N-[3-(5-bromo-3-pyridinyl)prop-2-enyl]acetamide
CID 169466482
4-(5-cyano-3-pyridinyl)but-3-enoic acid
CID 170483214
4-(5-bromo-3-pyridinyl)but-3-ene-1-thiol
CID 170479354
4-pyridin-3-ylbut-3-enoic acid
CID 439
tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
CID 68608642
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(5-formyl-3-pyridinyl)but-3-enamide
CID 170797651
4-(6-amino-5-cyano-3-pyridinyl)but-3-enoic acid
CID 170483669
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
4-(6-cyano-5-fluoro-3-pyridinyl)but-3-enoic acid
CID 170483507
potassium;5-bromopyridine-3-carbaldehyde;hydroxide
CID 172681834

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)but-3-enoic acid?
The IUPAC name of 4-(5-bromo-3-pyridinyl)but-3-enoic acid (CID 170484556) is 4-(5-bromo-3-pyridinyl)but-3-enoic acid.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)but-3-enoic acid?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)but-3-enoic acid is O=C(O)CC=Cc1cncc(Br)c1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)but-3-enoic acid?
The InChIKey is VKQNMEFKNHXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13).
What are the key properties of 4-(5-bromo-3-pyridinyl)but-3-enoic acid?
4-(5-bromo-3-pyridinyl)but-3-enoic acid has a molecular weight of 242.07 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)but-3-enoic acid is sourced from PubChem (CID 170484556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).