2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine

C9H14ClN — CID 142154443

IUPAC2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine
SMILESCC1=CC2CC(Cl)CN2CC1
InChIInChI=1S/C9H14ClN/c1-7-2-3-11-6-8(10)5-9(11)4-7/h4,8-9H,2-3,5-6H2,1H3
InChIKeyRMFRIOLILYNZRJ-UHFFFAOYSA-N
MW171.67 g/mol
LogP2.02
Rot. Bonds

About 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine

2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine (PubChem CID 142154443) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine.

Molecular Properties

Compound Name2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine
PubChem CID142154443
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine
SMILESCC1=CC2CC(Cl)CN2CC1
InChIInChI=1S/C9H14ClN/c1-7-2-3-11-6-8(10)5-9(11)4-7/h4,8-9H,2-3,5-6H2,1H3
InChIKeyRMFRIOLILYNZRJ-UHFFFAOYSA-N
XLogP2.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine?
The IUPAC name of 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine (CID 142154443) is 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine.
What is the SMILES notation for 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine?
The canonical SMILES for 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine is CC1=CC2CC(Cl)CN2CC1.
What is the InChIKey of 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine?
The InChIKey is RMFRIOLILYNZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-7-2-3-11-6-8(10)5-9(11)4-7/h4,8-9H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine?
2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine has a molecular weight of 171.67 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-1,2,3,5,6,8a-hexahydroindolizine is sourced from PubChem (CID 142154443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).