1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

C18H12BrNO2 — CID 102512899

IUPAC1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2cccc(Br)c2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C18H12BrNO2/c19-13-6-3-5-12(10-13)17-16-14-7-2-1-4-11(14)8-9-15(16)22-18(21)20-17/h1-10,17H,(H,20,21)
InChIKeyYOZHYXOJKJOTMY-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.79
Rot. Bonds1

About 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (PubChem CID 102512899) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
PubChem CID102512899
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2cccc(Br)c2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C18H12BrNO2/c19-13-6-3-5-12(10-13)17-16-14-7-2-1-4-11(14)8-9-15(16)22-18(21)20-17/h1-10,17H,(H,20,21)
InChIKeyYOZHYXOJKJOTMY-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The IUPAC name of 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (CID 102512899) is 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is O=C1NC(c2cccc(Br)c2)c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The InChIKey is YOZHYXOJKJOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c19-13-6-3-5-12(10-13)17-16-14-7-2-1-4-11(14)8-9-15(16)22-18(21)20-17/h1-10,17H,(H,20,21).
What are the key properties of 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one has a molecular weight of 354.20 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 102512899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).