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

C17H16BrNO2 — CID 62389619

IUPAC6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cccc(CC(Br)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-3-5-12(8-11)9-14(18)13-6-7-15-16(10-13)21-17(20)19(15)2/h3-8,10,14H,9H2,1-2H3
InChIKeyDQLKKLLSSUPVSG-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.12
Rot. Bonds3

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

6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62389619) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62389619
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1cccc(CC(Br)c2ccc3c(c2)oc(=O)n3C)c1
InChIInChI=1S/C17H16BrNO2/c1-11-4-3-5-12(8-11)9-14(18)13-6-7-15-16(10-13)21-17(20)19(15)2/h3-8,10,14H,9H2,1-2H3
InChIKeyDQLKKLLSSUPVSG-UHFFFAOYSA-N
XLogP4.12
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.12
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-[hydroxy-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299846
6-[chloro-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298792
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-[bromo-(2-methylfuran-3-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 55054345
6-[bromo-(2,3-dichlorophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62298968
1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
CID 63440555
6-[(3-bromo-2-fluorophenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107958845
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65312042

Frequently Asked Questions

What is the IUPAC name of 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one (CID 62389619) is 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one is Cc1cccc(CC(Br)c2ccc3c(c2)oc(=O)n3C)c1.
What is the InChIKey of 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DQLKKLLSSUPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-4-3-5-12(8-11)9-14(18)13-6-7-15-16(10-13)21-17(20)19(15)2/h3-8,10,14H,9H2,1-2H3.
What are the key properties of 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 346.22 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62389619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).