6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C15H10Br2ClNO2 — CID 107958846

IUPAC6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3ccc(Br)cc3Br)ccc21
InChIInChI=1S/C15H10Br2ClNO2/c1-19-12-5-2-8(6-13(12)21-15(19)20)14(18)10-4-3-9(16)7-11(10)17/h2-7,14H,1H3
InChIKeyZDXNJQMOKFMZSG-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.98
Rot. Bonds2

About 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 107958846) has the molecular formula C15H10Br2ClNO2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID107958846
Molecular FormulaC15H10Br2ClNO2
Molecular Weight431.51 g/mol
Exact Mass428.88
IUPAC Name6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Cl)c3ccc(Br)cc3Br)ccc21
InChIInChI=1S/C15H10Br2ClNO2/c1-19-12-5-2-8(6-13(12)21-15(19)20)14(18)10-4-3-9(16)7-11(10)17/h2-7,14H,1H3
InChIKeyZDXNJQMOKFMZSG-UHFFFAOYSA-N
XLogP4.98
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.98
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

2(3H)-Benzoxazolone, 3-methyl-6-(2-phenylethyl)-
CID 3022238
6-Benzyl-3-methyl-1,3-benzoxazol-2(3H)-one
CID 13306085
6-(Chloromethyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 15840729
6-[(2S,3S)-3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-methylbutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
CID 68251662
6-[3-(4-Bromo-2-chlorophenyl)-1,1,1-trifluorobutan-2-yl]-3-methyl-1,3-benzoxazol-2-one
CID 144058888
3-[(2-Bromophenyl)methyl]-5-chloro-1,3-benzoxazol-2-one
CID 941873
6-(1-Chloro-3,3,3-trifluoropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 55054300
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61083411
6-[(4-bromo-2-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61083613
6-[(3-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61084406
6-[(2-bromo-5-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61085002
6-[(2-bromo-4-fluorophenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 61086241

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 107958846) is 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Cl)c3ccc(Br)cc3Br)ccc21.
What is the InChIKey of 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZDXNJQMOKFMZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClNO2/c1-19-12-5-2-8(6-13(12)21-15(19)20)14(18)10-4-3-9(16)7-11(10)17/h2-7,14H,1H3.
What are the key properties of 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 431.51 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(2,4-dibromophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 107958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).