4-(1-chlorobutan-2-yl)pyridine

C9H12ClN — CID 141093425

IUPAC4-(1-chlorobutan-2-yl)pyridine
SMILESCCC(CCl)c1ccncc1
InChIInChI=1S/C9H12ClN/c1-2-8(7-10)9-3-5-11-6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyXVKKVXIVJUBUTM-UHFFFAOYSA-N
MW169.66 g/mol
LogP2.81
Rot. Bonds3

About 4-(1-chlorobutan-2-yl)pyridine

4-(1-chlorobutan-2-yl)pyridine (PubChem CID 141093425) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 4-(1-chlorobutan-2-yl)pyridine.

Molecular Properties

Compound Name4-(1-chlorobutan-2-yl)pyridine
PubChem CID141093425
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name4-(1-chlorobutan-2-yl)pyridine
SMILESCCC(CCl)c1ccncc1
InChIInChI=1S/C9H12ClN/c1-2-8(7-10)9-3-5-11-6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyXVKKVXIVJUBUTM-UHFFFAOYSA-N
XLogP2.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(1-chlorobutan-2-yl)pyridine?
The IUPAC name of 4-(1-chlorobutan-2-yl)pyridine (CID 141093425) is 4-(1-chlorobutan-2-yl)pyridine.
What is the SMILES notation for 4-(1-chlorobutan-2-yl)pyridine?
The canonical SMILES for 4-(1-chlorobutan-2-yl)pyridine is CCC(CCl)c1ccncc1.
What is the InChIKey of 4-(1-chlorobutan-2-yl)pyridine?
The InChIKey is XVKKVXIVJUBUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-2-8(7-10)9-3-5-11-6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(1-chlorobutan-2-yl)pyridine?
4-(1-chlorobutan-2-yl)pyridine has a molecular weight of 169.66 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chlorobutan-2-yl)pyridine is sourced from PubChem (CID 141093425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).