4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C13H18ClN3O — CID 66467559

IUPAC4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClCc1cncc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H18ClN3O/c14-7-10-8-15-9-13(16-10)17-5-6-18-12-4-2-1-3-11(12)17/h8-9,11-12H,1-7H2
InChIKeyLNKZXZQRMRXFBE-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.36
Rot. Bonds2

About 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 66467559) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID66467559
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESClCc1cncc(N2CCOC3CCCCC32)n1
InChIInChI=1S/C13H18ClN3O/c14-7-10-8-15-9-13(16-10)17-5-6-18-12-4-2-1-3-11(12)17/h8-9,11-12H,1-7H2
InChIKeyLNKZXZQRMRXFBE-UHFFFAOYSA-N
XLogP2.36
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 66467559) is 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is ClCc1cncc(N2CCOC3CCCCC32)n1.
What is the InChIKey of 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is LNKZXZQRMRXFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-7-10-8-15-9-13(16-10)17-5-6-18-12-4-2-1-3-11(12)17/h8-9,11-12H,1-7H2.
What are the key properties of 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 267.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(chloromethyl)pyrazin-2-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 66467559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).