4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H16BrClN2O — CID 62000950

IUPAC4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClCc1cc(Br)cnc1N1CCOC2CCCC21
InChIInChI=1S/C13H16BrClN2O/c14-10-6-9(7-15)13(16-8-10)17-4-5-18-12-3-1-2-11(12)17/h6,8,11-12H,1-5,7H2
InChIKeyMERLPUXYQLCGNI-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.34
Rot. Bonds2

About 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 62000950) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID62000950
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClCc1cc(Br)cnc1N1CCOC2CCCC21
InChIInChI=1S/C13H16BrClN2O/c14-10-6-9(7-15)13(16-8-10)17-4-5-18-12-3-1-2-11(12)17/h6,8,11-12H,1-5,7H2
InChIKeyMERLPUXYQLCGNI-UHFFFAOYSA-N
XLogP3.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 62000950) is 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is ClCc1cc(Br)cnc1N1CCOC2CCCC21.
What is the InChIKey of 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is MERLPUXYQLCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-10-6-9(7-15)13(16-8-10)17-4-5-18-12-3-1-2-11(12)17/h6,8,11-12H,1-5,7H2.
What are the key properties of 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 331.64 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 62000950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).