6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one

C14H18BrNO4 — CID 63628396

IUPAC6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
SMILESCCOC(CN1C(=O)COc2ccc(Br)cc21)OCC
InChIInChI=1S/C14H18BrNO4/c1-3-18-14(19-4-2)8-16-11-7-10(15)5-6-12(11)20-9-13(16)17/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyHGSLMINIBRMDAG-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.57
Rot. Bonds6

About 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one

6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 63628396) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
PubChem CID63628396
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one
SMILESCCOC(CN1C(=O)COc2ccc(Br)cc21)OCC
InChIInChI=1S/C14H18BrNO4/c1-3-18-14(19-4-2)8-16-11-7-10(15)5-6-12(11)20-9-13(16)17/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyHGSLMINIBRMDAG-UHFFFAOYSA-N
XLogP2.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-(3-amino-2-ethoxypropyl)-1,4-benzoxazin-3-one
CID 63072172
6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
CID 117007506
5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
CID 65257426
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one (CID 63628396) is 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one is CCOC(CN1C(=O)COc2ccc(Br)cc21)OCC.
What is the InChIKey of 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is HGSLMINIBRMDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-3-18-14(19-4-2)8-16-11-7-10(15)5-6-12(11)20-9-13(16)17/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one?
6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 344.21 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2,2-diethoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 63628396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).