6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one

C14H8BrCl2NO2 — CID 61084408

IUPAC6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Br)ccc3Cl)cc2o1
InChIInChI=1S/C14H8BrCl2NO2/c15-8-2-3-10(16)9(6-8)13(17)7-1-4-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyIHJGVYXIJJBJOY-UHFFFAOYSA-N
MW373.03 g/mol
LogP4.87
Rot. Bonds2

About 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one

6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61084408) has the molecular formula C14H8BrCl2NO2 and a molecular weight of 373.03 g/mol. Its IUPAC name is 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
PubChem CID61084408
Molecular FormulaC14H8BrCl2NO2
Molecular Weight373.03 g/mol
Exact Mass370.91
IUPAC Name6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)c3cc(Br)ccc3Cl)cc2o1
InChIInChI=1S/C14H8BrCl2NO2/c15-8-2-3-10(16)9(6-8)13(17)7-1-4-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19)
InChIKeyIHJGVYXIJJBJOY-UHFFFAOYSA-N
XLogP4.87
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.03
LogP ≤ 54.87
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-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
4-bromo-1-chloro-2-[chloro-(3,4-dichlorophenyl)methyl]benzene
CID 63436360
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486083
6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61084010
6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61097559
6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 115368865
4-bromo-1-chloro-2-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55198727
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-[2-(3,4-dichlorophenyl)-1-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 63047192

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (CID 61084408) is 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Cl)c3cc(Br)ccc3Cl)cc2o1.
What is the InChIKey of 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IHJGVYXIJJBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO2/c15-8-2-3-10(16)9(6-8)13(17)7-1-4-11-12(5-7)20-14(19)18-11/h1-6,13H,(H,18,19).
What are the key properties of 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 373.03 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61084408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).