8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

C16H11BrClNO4 — CID 91178962

IUPAC8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(Cl)c(Br)c1)C1C(=O)COCC1=N2
InChIInChI=1S/C16H11BrClNO4/c17-8-3-7(1-2-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13-14H,4-6H2
InChIKeyFSMXQZLDCAWAIT-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.67
Rot. Bonds1

About 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione

8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (PubChem CID 91178962) has the molecular formula C16H11BrClNO4 and a molecular weight of 396.62 g/mol. Its IUPAC name is 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
PubChem CID91178962
Molecular FormulaC16H11BrClNO4
Molecular Weight396.62 g/mol
Exact Mass394.96
IUPAC Name8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(Cl)c(Br)c1)C1C(=O)COCC1=N2
InChIInChI=1S/C16H11BrClNO4/c17-8-3-7(1-2-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13-14H,4-6H2
InChIKeyFSMXQZLDCAWAIT-UHFFFAOYSA-N
XLogP2.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-8-(3-bromo-4-methylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91095271
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57232105
(8S)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 91224990
8-(3-bromo-4-chlorophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10271270
(4S)-4-(3-bromo-4-chlorophenyl)-1,3-oxazolidin-2-one
CID 130067478
(4S)-4-(3-bromo-4-chlorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183833
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
2-(3-bromo-4-chlorophenyl)-1,3-dioxole
CID 141077817
(4S)-4-(3-bromo-4-chlorophenyl)-1,3-oxazinan-2-one
CID 131626496
8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186789
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The IUPAC name of 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione (CID 91178962) is 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The canonical SMILES for 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is O=C1OCC2=C1C(c1ccc(Cl)c(Br)c1)C1C(=O)COCC1=N2.
What is the InChIKey of 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
The InChIKey is FSMXQZLDCAWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO4/c17-8-3-7(1-2-9(8)18)13-14-10(4-22-6-12(14)20)19-11-5-23-16(21)15(11)13/h1-3,13-14H,4-6H2.
What are the key properties of 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione?
8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione has a molecular weight of 396.62 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-chlorophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 91178962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).