6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one

C15H10BrCl2NO2 — CID 107991530

IUPAC6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)c3ccc(Cl)cc3Br)cc2N1
InChIInChI=1S/C15H10BrCl2NO2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyNVTFDAJNPCJGBI-UHFFFAOYSA-N
MW387.06 g/mol
LogP4.76
Rot. Bonds2

About 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one

6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 107991530) has the molecular formula C15H10BrCl2NO2 and a molecular weight of 387.06 g/mol. Its IUPAC name is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
PubChem CID107991530
Molecular FormulaC15H10BrCl2NO2
Molecular Weight387.06 g/mol
Exact Mass384.93
IUPAC Name6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(Cl)c3ccc(Cl)cc3Br)cc2N1
InChIInChI=1S/C15H10BrCl2NO2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20)
InChIKeyNVTFDAJNPCJGBI-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.06
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[bromo-(4-chloro-2-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61096968
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107991468
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 107991454
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one (CID 107991530) is 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(Cl)c3ccc(Cl)cc3Br)cc2N1.
What is the InChIKey of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NVTFDAJNPCJGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NO2/c16-11-6-9(17)2-3-10(11)15(18)8-1-4-13-12(5-8)19-14(20)7-21-13/h1-6,15H,7H2,(H,19,20).
What are the key properties of 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one?
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 387.06 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-4-chlorophenyl)-chloromethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107991530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).