2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine

C13H16ClN — CID 165492558

IUPAC2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine
SMILESCC1(C)C=C(c2ccc(Cl)nc2)CCC1
InChIInChI=1S/C13H16ClN/c1-13(2)7-3-4-10(8-13)11-5-6-12(14)15-9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyVTQCKVTYZKMOTH-UHFFFAOYSA-N
MW221.73 g/mol
LogP4.33
Rot. Bonds1

About 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine

2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine (PubChem CID 165492558) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine.

Molecular Properties

Compound Name2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine
PubChem CID165492558
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine
SMILESCC1(C)C=C(c2ccc(Cl)nc2)CCC1
InChIInChI=1S/C13H16ClN/c1-13(2)7-3-4-10(8-13)11-5-6-12(14)15-9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyVTQCKVTYZKMOTH-UHFFFAOYSA-N
XLogP4.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine?
The IUPAC name of 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine (CID 165492558) is 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine.
What is the SMILES notation for 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine?
The canonical SMILES for 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine is CC1(C)C=C(c2ccc(Cl)nc2)CCC1.
What is the InChIKey of 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine?
The InChIKey is VTQCKVTYZKMOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-13(2)7-3-4-10(8-13)11-5-6-12(14)15-9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine?
2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine has a molecular weight of 221.73 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3-dimethylcyclohexen-1-yl)pyridine is sourced from PubChem (CID 165492558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).