6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one

C16H13BrClNO2 — CID 65312042

IUPAC6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc(Br)cc1C(Cl)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H13BrClNO2/c1-9-3-5-11(17)8-12(9)15(18)10-4-6-13-14(7-10)21-16(20)19(13)2/h3-8,15H,1-2H3
InChIKeyOWBFOYGSELWTBC-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.53
Rot. Bonds2

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

6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 65312042) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID65312042
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc(Br)cc1C(Cl)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C16H13BrClNO2/c1-9-3-5-11(17)8-12(9)15(18)10-4-6-13-14(7-10)21-16(20)19(13)2/h3-8,15H,1-2H3
InChIKeyOWBFOYGSELWTBC-UHFFFAOYSA-N
XLogP4.53
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one (CID 65312042) is 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one is Cc1ccc(Br)cc1C(Cl)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is OWBFOYGSELWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-9-3-5-11(17)8-12(9)15(18)10-4-6-13-14(7-10)21-16(20)19(13)2/h3-8,15H,1-2H3.
What are the key properties of 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 366.64 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-methylphenyl)-chloromethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 65312042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).