3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C9H16ClN — CID 139644525

IUPAC3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESClCCC1CCC2CCCN12
InChIInChI=1S/C9H16ClN/c10-6-5-9-4-3-8-2-1-7-11(8)9/h8-9H,1-7H2
InChIKeyMIFUTFFPIZJWJB-UHFFFAOYSA-N
MW173.69 g/mol
LogP2.24
Rot. Bonds2

About 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 139644525) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID139644525
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESClCCC1CCC2CCCN12
InChIInChI=1S/C9H16ClN/c10-6-5-9-4-3-8-2-1-7-11(8)9/h8-9H,1-7H2
InChIKeyMIFUTFFPIZJWJB-UHFFFAOYSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 52.24
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 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 139644525) is 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is ClCCC1CCC2CCCN12.
What is the InChIKey of 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is MIFUTFFPIZJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN/c10-6-5-9-4-3-8-2-1-7-11(8)9/h8-9H,1-7H2.
What are the key properties of 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 173.69 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 139644525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).