1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine

C11H13BrClNO — CID 130547789

IUPAC1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
SMILESCOC1CN(c2ccc(CBr)cc2Cl)C1
InChIInChI=1S/C11H13BrClNO/c1-15-9-6-14(7-9)11-3-2-8(5-12)4-10(11)13/h2-4,9H,5-7H2,1H3
InChIKeyAKTLSJKSPHEZND-UHFFFAOYSA-N
MW290.59 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine

1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine (PubChem CID 130547789) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
PubChem CID130547789
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine
SMILESCOC1CN(c2ccc(CBr)cc2Cl)C1
InChIInChI=1S/C11H13BrClNO/c1-15-9-6-14(7-9)11-3-2-8(5-12)4-10(11)13/h2-4,9H,5-7H2,1H3
InChIKeyAKTLSJKSPHEZND-UHFFFAOYSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine?
The IUPAC name of 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine (CID 130547789) is 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine is COC1CN(c2ccc(CBr)cc2Cl)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine?
The InChIKey is AKTLSJKSPHEZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-15-9-6-14(7-9)11-3-2-8(5-12)4-10(11)13/h2-4,9H,5-7H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine?
1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine has a molecular weight of 290.59 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-chlorophenyl]-3-methoxyazetidine is sourced from PubChem (CID 130547789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).