3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid

C10H10BrNO2 — CID 170497521

IUPAC3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C=CCCBr
InChIInChI=1S/C10H10BrNO2/c11-5-2-1-3-8-7-12-6-4-9(8)10(13)14/h1,3-4,6-7H,2,5H2,(H,13,14)
InChIKeyOQFUNLKSEBDWCK-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.58
Rot. Bonds4

About 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid

3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid (PubChem CID 170497521) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid
PubChem CID170497521
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1C=CCCBr
InChIInChI=1S/C10H10BrNO2/c11-5-2-1-3-8-7-12-6-4-9(8)10(13)14/h1,3-4,6-7H,2,5H2,(H,13,14)
InChIKeyOQFUNLKSEBDWCK-UHFFFAOYSA-N
XLogP2.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid (CID 170497521) is 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1C=CCCBr.
What is the InChIKey of 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid?
The InChIKey is OQFUNLKSEBDWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-5-2-1-3-8-7-12-6-4-9(8)10(13)14/h1,3-4,6-7H,2,5H2,(H,13,14).
What are the key properties of 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid?
3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid has a molecular weight of 256.10 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 170497521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).