4-(2-chloro-3-methylhexyl)pyridine

C12H18ClN — CID 66459985

IUPAC4-(2-chloro-3-methylhexyl)pyridine
SMILESCCCC(C)C(Cl)Cc1ccncc1
InChIInChI=1S/C12H18ClN/c1-3-4-10(2)12(13)9-11-5-7-14-8-6-11/h5-8,10,12H,3-4,9H2,1-2H3
InChIKeyCVMGSXMXGQDNJM-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.67
Rot. Bonds5

About 4-(2-chloro-3-methylhexyl)pyridine

4-(2-chloro-3-methylhexyl)pyridine (PubChem CID 66459985) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 4-(2-chloro-3-methylhexyl)pyridine.

Molecular Properties

Compound Name4-(2-chloro-3-methylhexyl)pyridine
PubChem CID66459985
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name4-(2-chloro-3-methylhexyl)pyridine
SMILESCCCC(C)C(Cl)Cc1ccncc1
InChIInChI=1S/C12H18ClN/c1-3-4-10(2)12(13)9-11-5-7-14-8-6-11/h5-8,10,12H,3-4,9H2,1-2H3
InChIKeyCVMGSXMXGQDNJM-UHFFFAOYSA-N
XLogP3.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.67
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-(2-chloro-3-methylhexyl)pyridine?
The IUPAC name of 4-(2-chloro-3-methylhexyl)pyridine (CID 66459985) is 4-(2-chloro-3-methylhexyl)pyridine.
What is the SMILES notation for 4-(2-chloro-3-methylhexyl)pyridine?
The canonical SMILES for 4-(2-chloro-3-methylhexyl)pyridine is CCCC(C)C(Cl)Cc1ccncc1.
What is the InChIKey of 4-(2-chloro-3-methylhexyl)pyridine?
The InChIKey is CVMGSXMXGQDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-3-4-10(2)12(13)9-11-5-7-14-8-6-11/h5-8,10,12H,3-4,9H2,1-2H3.
What are the key properties of 4-(2-chloro-3-methylhexyl)pyridine?
4-(2-chloro-3-methylhexyl)pyridine has a molecular weight of 211.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylhexyl)pyridine is sourced from PubChem (CID 66459985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).