7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one

C16H9BrN2O2 — CID 171448296

IUPAC7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one
SMILESO=c1cc(-c2ccccc2)n2c(n1)oc1ccc(Br)cc12
InChIInChI=1S/C16H9BrN2O2/c17-11-6-7-14-13(8-11)19-12(10-4-2-1-3-5-10)9-15(20)18-16(19)21-14/h1-9H
InChIKeyJNNRCGUGMMYJTA-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.87
Rot. Bonds1

About 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one

7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one (PubChem CID 171448296) has the molecular formula C16H9BrN2O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one
PubChem CID171448296
Molecular FormulaC16H9BrN2O2
Molecular Weight341.16 g/mol
Exact Mass339.98
IUPAC Name7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one
SMILESO=c1cc(-c2ccccc2)n2c(n1)oc1ccc(Br)cc12
InChIInChI=1S/C16H9BrN2O2/c17-11-6-7-14-13(8-11)19-12(10-4-2-1-3-5-10)9-15(20)18-16(19)21-14/h1-9H
InChIKeyJNNRCGUGMMYJTA-UHFFFAOYSA-N
XLogP3.87
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,9-dibromobenzimidazolo[2,1-b][1,3]benzoxazole
CID 141471417
1-nitroso-2,7-diphenylimidazo[2,1-b][1,3]benzoxazole
CID 142724499
[3-(benzimidazolo[2,1-b][1,3]benzoxazol-2-yl)phenyl]-triphenylsilane
CID 153462915
3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 102097082
3-bromo-6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 155649676
9-bromo-2,6-diphenyl-[1,3]oxazolo[5,4-c]carbazole
CID 142725738
6-bromo-3-methyl-1-phenyl-[1]benzofuro[2,3-c]pyridine
CID 141357196
2-(3-bromophenyl)-4-methoxy-5-methyl-1,3-oxazin-6-one
CID 4246453
9-methyl-[1,3]benzoxazolo[2,3-b]quinazolin-12-imine
CID 1274258
2-(8-bromodibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147340530
5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 568454
6-(5-bromo-1-benzofuran-2-yl)-3-phenylimidazo[2,1-b][1,3]thiazole
CID 155527280

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one?
The IUPAC name of 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one (CID 171448296) is 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one.
What is the SMILES notation for 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one?
The canonical SMILES for 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one is O=c1cc(-c2ccccc2)n2c(n1)oc1ccc(Br)cc12.
What is the InChIKey of 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one?
The InChIKey is JNNRCGUGMMYJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O2/c17-11-6-7-14-13(8-11)19-12(10-4-2-1-3-5-10)9-15(20)18-16(19)21-14/h1-9H.
What are the key properties of 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one?
7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one has a molecular weight of 341.16 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one is sourced from PubChem (CID 171448296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).