1-(6-chloro-2-methyl-3-pyridinyl)azepane

C12H17ClN2 — CID 82225079

IUPAC1-(6-chloro-2-methyl-3-pyridinyl)azepane
SMILESCc1nc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c1-10-11(6-7-12(13)14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3
InChIKeyLOUYQSXWJTWTHP-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.42
Rot. Bonds1

About 1-(6-chloro-2-methyl-3-pyridinyl)azepane

1-(6-chloro-2-methyl-3-pyridinyl)azepane (PubChem CID 82225079) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-3-pyridinyl)azepane.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-3-pyridinyl)azepane
PubChem CID82225079
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-(6-chloro-2-methyl-3-pyridinyl)azepane
SMILESCc1nc(Cl)ccc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c1-10-11(6-7-12(13)14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3
InChIKeyLOUYQSXWJTWTHP-UHFFFAOYSA-N
XLogP3.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-3-pyridinyl)azepane?
The IUPAC name of 1-(6-chloro-2-methyl-3-pyridinyl)azepane (CID 82225079) is 1-(6-chloro-2-methyl-3-pyridinyl)azepane.
What is the SMILES notation for 1-(6-chloro-2-methyl-3-pyridinyl)azepane?
The canonical SMILES for 1-(6-chloro-2-methyl-3-pyridinyl)azepane is Cc1nc(Cl)ccc1N1CCCCCC1.
What is the InChIKey of 1-(6-chloro-2-methyl-3-pyridinyl)azepane?
The InChIKey is LOUYQSXWJTWTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-10-11(6-7-12(13)14-10)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 1-(6-chloro-2-methyl-3-pyridinyl)azepane?
1-(6-chloro-2-methyl-3-pyridinyl)azepane has a molecular weight of 224.73 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-3-pyridinyl)azepane is sourced from PubChem (CID 82225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).