2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine

C12H12BrClN2O2 — CID 70590786

IUPAC2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine
SMILESClc1ccc2c(c1)OC(N1CCOC(Br)C1)=NC2
InChIInChI=1S/C12H12BrClN2O2/c13-11-7-16(3-4-17-11)12-15-6-8-1-2-9(14)5-10(8)18-12/h1-2,5,11H,3-4,6-7H2
InChIKeyNZDJAQQNMPOSJY-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.64
Rot. Bonds

About 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine

2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine (PubChem CID 70590786) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine.

Molecular Properties

Compound Name2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine
PubChem CID70590786
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine
SMILESClc1ccc2c(c1)OC(N1CCOC(Br)C1)=NC2
InChIInChI=1S/C12H12BrClN2O2/c13-11-7-16(3-4-17-11)12-15-6-8-1-2-9(14)5-10(8)18-12/h1-2,5,11H,3-4,6-7H2
InChIKeyNZDJAQQNMPOSJY-UHFFFAOYSA-N
XLogP2.64
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.64
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 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine?
The IUPAC name of 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine (CID 70590786) is 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine.
What is the SMILES notation for 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine?
The canonical SMILES for 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine is Clc1ccc2c(c1)OC(N1CCOC(Br)C1)=NC2.
What is the InChIKey of 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine?
The InChIKey is NZDJAQQNMPOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c13-11-7-16(3-4-17-11)12-15-6-8-1-2-9(14)5-10(8)18-12/h1-2,5,11H,3-4,6-7H2.
What are the key properties of 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine?
2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine has a molecular weight of 331.60 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromomorpholin-4-yl)-7-chloro-4H-1,3-benzoxazine is sourced from PubChem (CID 70590786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).