6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H10BrCl2NO2 — CID 62298968

IUPAC6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)c3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C15H10BrCl2NO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(16)9-3-2-4-10(17)14(9)18/h2-7,13H,1H3
InChIKeyLKIKFZVPBPECFA-UHFFFAOYSA-N
MW387.06 g/mol
LogP4.92
Rot. Bonds2

About 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62298968) has the molecular formula C15H10BrCl2NO2 and a molecular weight of 387.06 g/mol. Its IUPAC name is 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62298968
Molecular FormulaC15H10BrCl2NO2
Molecular Weight387.06 g/mol
Exact Mass384.93
IUPAC Name6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)c3cccc(Cl)c3Cl)ccc21
InChIInChI=1S/C15H10BrCl2NO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(16)9-3-2-4-10(17)14(9)18/h2-7,13H,1H3
InChIKeyLKIKFZVPBPECFA-UHFFFAOYSA-N
XLogP4.92
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.06
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-[amino-(3-bromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62275350
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[amino-(3-chloro-4-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 103220300
6-[(2-chlorophenyl)-imidazol-1-ylmethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42597338
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298792
6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42600742
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62298968) is 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Br)c3cccc(Cl)c3Cl)ccc21.
What is the InChIKey of 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LKIKFZVPBPECFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2NO2/c1-19-11-6-5-8(7-12(11)21-15(19)20)13(16)9-3-2-4-10(17)14(9)18/h2-7,13H,1H3.
What are the key properties of 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 387.06 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62298968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).