6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one

C15H11BrClNO2 — CID 81476085

IUPAC6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(Cl)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C15H11BrClNO2/c1-8-2-3-9(6-11(8)16)14(17)10-4-5-12-13(7-10)20-15(19)18-12/h2-7,14H,1H3,(H,18,19)
InChIKeyIQRYTFKNFRNGAZ-UHFFFAOYSA-N
MW352.62 g/mol
LogP4.52
Rot. Bonds2

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

6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 81476085) has the molecular formula C15H11BrClNO2 and a molecular weight of 352.62 g/mol. Its IUPAC name is 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
PubChem CID81476085
Molecular FormulaC15H11BrClNO2
Molecular Weight352.62 g/mol
Exact Mass350.97
IUPAC Name6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(Cl)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C15H11BrClNO2/c1-8-2-3-9(6-11(8)16)14(17)10-4-5-12-13(7-10)20-15(19)18-12/h2-7,14H,1H3,(H,18,19)
InChIKeyIQRYTFKNFRNGAZ-UHFFFAOYSA-N
XLogP4.52
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 54.52
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-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81475814
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61084010
6-[(5-bromo-2-chlorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084408
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61084211
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one (CID 81476085) is 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is Cc1ccc(C(Cl)c2ccc3[nH]c(=O)oc3c2)cc1Br.
What is the InChIKey of 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IQRYTFKNFRNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO2/c1-8-2-3-9(6-11(8)16)14(17)10-4-5-12-13(7-10)20-15(19)18-12/h2-7,14H,1H3,(H,18,19).
What are the key properties of 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one?
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.62 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 81476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).