2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine

C11H12ClNO — CID 86202049

IUPAC2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine
SMILESCCC1OC(CCl)=Nc2ccccc21
InChIInChI=1S/C11H12ClNO/c1-2-10-8-5-3-4-6-9(8)13-11(7-12)14-10/h3-6,10H,2,7H2,1H3
InChIKeyAPUKSCUQMRHNED-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.44
Rot. Bonds2

About 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine

2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine (PubChem CID 86202049) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine.

Molecular Properties

Compound Name2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine
PubChem CID86202049
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine
SMILESCCC1OC(CCl)=Nc2ccccc21
InChIInChI=1S/C11H12ClNO/c1-2-10-8-5-3-4-6-9(8)13-11(7-12)14-10/h3-6,10H,2,7H2,1H3
InChIKeyAPUKSCUQMRHNED-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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-ethyl-4H-3,1-benzoxazine?
The IUPAC name of 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine (CID 86202049) is 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine.
What is the SMILES notation for 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine?
The canonical SMILES for 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine is CCC1OC(CCl)=Nc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine?
The InChIKey is APUKSCUQMRHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-10-8-5-3-4-6-9(8)13-11(7-12)14-10/h3-6,10H,2,7H2,1H3.
What are the key properties of 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine?
2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine has a molecular weight of 209.68 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-ethyl-4H-3,1-benzoxazine is sourced from PubChem (CID 86202049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).