6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one

C15H12BrNO2 — CID 175160471

IUPAC6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one
SMILESCc1ccc(C2C(=O)NOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H12BrNO2/c1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)19-17-15(14)18/h2-8,14H,1H3,(H,17,18)
InChIKeyHYRGRBKPTCEQAO-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.31
Rot. Bonds1

About 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one

6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one (PubChem CID 175160471) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one
PubChem CID175160471
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one
SMILESCc1ccc(C2C(=O)NOc3ccc(Br)cc32)cc1
InChIInChI=1S/C15H12BrNO2/c1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)19-17-15(14)18/h2-8,14H,1H3,(H,17,18)
InChIKeyHYRGRBKPTCEQAO-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one (CID 175160471) is 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one is Cc1ccc(C2C(=O)NOc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one?
The InChIKey is HYRGRBKPTCEQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-9-2-4-10(5-3-9)14-12-8-11(16)6-7-13(12)19-17-15(14)18/h2-8,14H,1H3,(H,17,18).
What are the key properties of 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one?
6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one has a molecular weight of 318.17 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-methylphenyl)-4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 175160471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).