3-(bromomethyl)-5,6-dihydro-4H-oxazine

C5H8BrNO — CID 126651050

IUPAC3-(bromomethyl)-5,6-dihydro-4H-oxazine
SMILESBrCC1=NOCCC1
InChIInChI=1S/C5H8BrNO/c6-4-5-2-1-3-8-7-5/h1-4H2
InChIKeyNATOKIRDHAQYIP-UHFFFAOYSA-N
MW178.03 g/mol
LogP1.55
Rot. Bonds1

About 3-(bromomethyl)-5,6-dihydro-4H-oxazine

3-(bromomethyl)-5,6-dihydro-4H-oxazine (PubChem CID 126651050) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 3-(bromomethyl)-5,6-dihydro-4H-oxazine.

Molecular Properties

Compound Name3-(bromomethyl)-5,6-dihydro-4H-oxazine
PubChem CID126651050
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name3-(bromomethyl)-5,6-dihydro-4H-oxazine
SMILESBrCC1=NOCCC1
InChIInChI=1S/C5H8BrNO/c6-4-5-2-1-3-8-7-5/h1-4H2
InChIKeyNATOKIRDHAQYIP-UHFFFAOYSA-N
XLogP1.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 51.55
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 3-(bromomethyl)-5,6-dihydro-4H-oxazine?
The IUPAC name of 3-(bromomethyl)-5,6-dihydro-4H-oxazine (CID 126651050) is 3-(bromomethyl)-5,6-dihydro-4H-oxazine.
What is the SMILES notation for 3-(bromomethyl)-5,6-dihydro-4H-oxazine?
The canonical SMILES for 3-(bromomethyl)-5,6-dihydro-4H-oxazine is BrCC1=NOCCC1.
What is the InChIKey of 3-(bromomethyl)-5,6-dihydro-4H-oxazine?
The InChIKey is NATOKIRDHAQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c6-4-5-2-1-3-8-7-5/h1-4H2.
What are the key properties of 3-(bromomethyl)-5,6-dihydro-4H-oxazine?
3-(bromomethyl)-5,6-dihydro-4H-oxazine has a molecular weight of 178.03 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5,6-dihydro-4H-oxazine is sourced from PubChem (CID 126651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).