1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride

C8H16Cl3N — CID 69446979

IUPAC1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
SMILESCl.ClCCC1CCN(CCCl)C1
InChIInChI=1S/C8H15Cl2N.ClH/c9-3-1-8-2-5-11(7-8)6-4-10;/h8H,1-7H2;1H
InChIKeyAPGJTPRNQZOGQS-UHFFFAOYSA-N
MW232.58 g/mol
LogP2.60
Rot. Bonds4

About 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride

1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride (PubChem CID 69446979) has the molecular formula C8H16Cl3N and a molecular weight of 232.58 g/mol. Its IUPAC name is 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
PubChem CID69446979
Molecular FormulaC8H16Cl3N
Molecular Weight232.58 g/mol
Exact Mass231.03
IUPAC Name1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
SMILESCl.ClCCC1CCN(CCCl)C1
InChIInChI=1S/C8H15Cl2N.ClH/c9-3-1-8-2-5-11(7-8)6-4-10;/h8H,1-7H2;1H
InChIKeyAPGJTPRNQZOGQS-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 52.60
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 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride?
The IUPAC name of 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride (CID 69446979) is 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride?
The canonical SMILES for 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride is Cl.ClCCC1CCN(CCCl)C1.
What is the InChIKey of 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride?
The InChIKey is APGJTPRNQZOGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2N.ClH/c9-3-1-8-2-5-11(7-8)6-4-10;/h8H,1-7H2;1H.
What are the key properties of 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride?
1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride has a molecular weight of 232.58 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 69446979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).