5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one

C16H11BrClNO2 — CID 156813718

IUPAC5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)Oc3c(Br)cccc3N12
InChIInChI=1S/C16H11BrClNO2/c17-12-2-1-3-13-15(12)21-16(9-8-14(20)19(13)16)10-4-6-11(18)7-5-10/h1-7H,8-9H2
InChIKeyGECHUNXAJSULCG-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.47
Rot. Bonds1

About 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one

5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one (PubChem CID 156813718) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one.

Molecular Properties

Compound Name5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one
PubChem CID156813718
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one
SMILESO=C1CCC2(c3ccc(Cl)cc3)Oc3c(Br)cccc3N12
InChIInChI=1S/C16H11BrClNO2/c17-12-2-1-3-13-15(12)21-16(9-8-14(20)19(13)16)10-4-6-11(18)7-5-10/h1-7H,8-9H2
InChIKeyGECHUNXAJSULCG-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one?
The IUPAC name of 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one (CID 156813718) is 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one.
What is the SMILES notation for 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one?
The canonical SMILES for 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one is O=C1CCC2(c3ccc(Cl)cc3)Oc3c(Br)cccc3N12.
What is the InChIKey of 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one?
The InChIKey is GECHUNXAJSULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c17-12-2-1-3-13-15(12)21-16(9-8-14(20)19(13)16)10-4-6-11(18)7-5-10/h1-7H,8-9H2.
What are the key properties of 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one?
5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one has a molecular weight of 364.63 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3a-(4-chlorophenyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-1-one is sourced from PubChem (CID 156813718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).