4-chloro-2-heptylpyridine

C12H18ClN — CID 166820805

IUPAC4-chloro-2-heptylpyridine
SMILESCCCCCCCc1cc(Cl)ccn1
InChIInChI=1S/C12H18ClN/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10H,2-7H2,1H3
InChIKeyAARODNAXKALLFO-UHFFFAOYSA-N
MW211.74 g/mol
LogP4.25
Rot. Bonds6

About 4-chloro-2-heptylpyridine

4-chloro-2-heptylpyridine (PubChem CID 166820805) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 4-chloro-2-heptylpyridine.

Molecular Properties

Compound Name4-chloro-2-heptylpyridine
PubChem CID166820805
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name4-chloro-2-heptylpyridine
SMILESCCCCCCCc1cc(Cl)ccn1
InChIInChI=1S/C12H18ClN/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10H,2-7H2,1H3
InChIKeyAARODNAXKALLFO-UHFFFAOYSA-N
XLogP4.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-heptylpyridine?
The IUPAC name of 4-chloro-2-heptylpyridine (CID 166820805) is 4-chloro-2-heptylpyridine.
What is the SMILES notation for 4-chloro-2-heptylpyridine?
The canonical SMILES for 4-chloro-2-heptylpyridine is CCCCCCCc1cc(Cl)ccn1.
What is the InChIKey of 4-chloro-2-heptylpyridine?
The InChIKey is AARODNAXKALLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h8-10H,2-7H2,1H3.
What are the key properties of 4-chloro-2-heptylpyridine?
4-chloro-2-heptylpyridine has a molecular weight of 211.74 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-heptylpyridine is sourced from PubChem (CID 166820805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).