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

C15H12BrNO2 — CID 61098959

IUPAC6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(C(Br)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C15H12BrNO2/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)19-15(18)17-12/h2-8,14H,1H3,(H,17,18)
InChIKeyPGIJLSHCNKFELW-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.91
Rot. Bonds2

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

6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61098959) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61098959
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(C(Br)c2ccc3[nH]c(=O)oc3c2)c1
InChIInChI=1S/C15H12BrNO2/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)19-15(18)17-12/h2-8,14H,1H3,(H,17,18)
InChIKeyPGIJLSHCNKFELW-UHFFFAOYSA-N
XLogP3.91
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.91
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-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-[chloro-(3-iodophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61084010

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 61098959) is 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one is Cc1cccc(C(Br)c2ccc3[nH]c(=O)oc3c2)c1.
What is the InChIKey of 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is PGIJLSHCNKFELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-9-3-2-4-10(7-9)14(16)11-5-6-12-13(8-11)19-15(18)17-12/h2-8,14H,1H3,(H,17,18).
What are the key properties of 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 318.17 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61098959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).