6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid

C10H10ClNO2 — CID 170499212

IUPAC6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C=CCCCl)n1
InChIInChI=1S/C10H10ClNO2/c11-7-2-1-4-8-5-3-6-9(12-8)10(13)14/h1,3-6H,2,7H2,(H,13,14)
InChIKeyDIOZEUYLEONIBS-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.42
Rot. Bonds4

About 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid

6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid (PubChem CID 170499212) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
PubChem CID170499212
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C=CCCCl)n1
InChIInChI=1S/C10H10ClNO2/c11-7-2-1-4-8-5-3-6-9(12-8)10(13)14/h1,3-6H,2,7H2,(H,13,14)
InChIKeyDIOZEUYLEONIBS-UHFFFAOYSA-N
XLogP2.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.42
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 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid (CID 170499212) is 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C=CCCCl)n1.
What is the InChIKey of 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is DIOZEUYLEONIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-7-2-1-4-8-5-3-6-9(12-8)10(13)14/h1,3-6H,2,7H2,(H,13,14).
What are the key properties of 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid?
6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid has a molecular weight of 211.65 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 170499212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).