3-(1,3-dichloropropan-2-yl)-1-methylazetidine

C7H13Cl2N — CID 155146553

IUPAC3-(1,3-dichloropropan-2-yl)-1-methylazetidine
SMILESCN1CC(C(CCl)CCl)C1
InChIInChI=1S/C7H13Cl2N/c1-10-4-7(5-10)6(2-8)3-9/h6-7H,2-5H2,1H3
InChIKeyDTMIOOVESBKRET-UHFFFAOYSA-N
MW182.09 g/mol
LogP1.64
Rot. Bonds3

About 3-(1,3-dichloropropan-2-yl)-1-methylazetidine

3-(1,3-dichloropropan-2-yl)-1-methylazetidine (PubChem CID 155146553) has the molecular formula C7H13Cl2N and a molecular weight of 182.09 g/mol. Its IUPAC name is 3-(1,3-dichloropropan-2-yl)-1-methylazetidine.

Molecular Properties

Compound Name3-(1,3-dichloropropan-2-yl)-1-methylazetidine
PubChem CID155146553
Molecular FormulaC7H13Cl2N
Molecular Weight182.09 g/mol
Exact Mass181.04
IUPAC Name3-(1,3-dichloropropan-2-yl)-1-methylazetidine
SMILESCN1CC(C(CCl)CCl)C1
InChIInChI=1S/C7H13Cl2N/c1-10-4-7(5-10)6(2-8)3-9/h6-7H,2-5H2,1H3
InChIKeyDTMIOOVESBKRET-UHFFFAOYSA-N
XLogP1.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 51.64
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-(1,3-dichloropropan-2-yl)-1-methylazetidine?
The IUPAC name of 3-(1,3-dichloropropan-2-yl)-1-methylazetidine (CID 155146553) is 3-(1,3-dichloropropan-2-yl)-1-methylazetidine.
What is the SMILES notation for 3-(1,3-dichloropropan-2-yl)-1-methylazetidine?
The canonical SMILES for 3-(1,3-dichloropropan-2-yl)-1-methylazetidine is CN1CC(C(CCl)CCl)C1.
What is the InChIKey of 3-(1,3-dichloropropan-2-yl)-1-methylazetidine?
The InChIKey is DTMIOOVESBKRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2N/c1-10-4-7(5-10)6(2-8)3-9/h6-7H,2-5H2,1H3.
What are the key properties of 3-(1,3-dichloropropan-2-yl)-1-methylazetidine?
3-(1,3-dichloropropan-2-yl)-1-methylazetidine has a molecular weight of 182.09 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dichloropropan-2-yl)-1-methylazetidine is sourced from PubChem (CID 155146553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).