2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine

C11H12ClNO — CID 68922865

IUPAC2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESClCC1=NC(c2ccccc2)CCO1
InChIInChI=1S/C11H12ClNO/c12-8-11-13-10(6-7-14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyKCVQEDSAQXDEGT-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.79
Rot. Bonds2

About 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine

2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine (PubChem CID 68922865) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
PubChem CID68922865
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESClCC1=NC(c2ccccc2)CCO1
InChIInChI=1S/C11H12ClNO/c12-8-11-13-10(6-7-14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyKCVQEDSAQXDEGT-UHFFFAOYSA-N
XLogP2.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.79
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 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine (CID 68922865) is 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine is ClCC1=NC(c2ccccc2)CCO1.
What is the InChIKey of 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is KCVQEDSAQXDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c12-8-11-13-10(6-7-14-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 209.68 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 68922865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).