8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

C16H11BrClNO3 — CID 57232105

IUPAC8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(Br)c(Cl)c1)C1C(=O)CCC1=N2
InChIInChI=1S/C16H11BrClNO3/c17-8-2-1-7(5-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5,13-14H,3-4,6H2
InChIKeyNXMOWJYPQMCAMH-UHFFFAOYSA-N
MW380.63 g/mol
LogP3.43
Rot. Bonds1

About 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione

8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (PubChem CID 57232105) has the molecular formula C16H11BrClNO3 and a molecular weight of 380.63 g/mol. Its IUPAC name is 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
PubChem CID57232105
Molecular FormulaC16H11BrClNO3
Molecular Weight380.63 g/mol
Exact Mass378.96
IUPAC Name8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
SMILESO=C1OCC2=C1C(c1ccc(Br)c(Cl)c1)C1C(=O)CCC1=N2
InChIInChI=1S/C16H11BrClNO3/c17-8-2-1-7(5-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5,13-14H,3-4,6H2
InChIKeyNXMOWJYPQMCAMH-UHFFFAOYSA-N
XLogP3.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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
(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-(4-bromo-3-chlorophenyl)cyclopentan-1-one
CID 130040614
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
2-(4-bromo-3-chlorophenyl)-1,3-dioxolane
CID 91619451
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
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
(9S)-9-(3,5-dichloro-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 7317317
4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 90779830
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The IUPAC name of 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione (CID 57232105) is 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The canonical SMILES for 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is O=C1OCC2=C1C(c1ccc(Br)c(Cl)c1)C1C(=O)CCC1=N2.
What is the InChIKey of 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
The InChIKey is NXMOWJYPQMCAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO3/c17-8-2-1-7(5-9(8)18)13-14-10(3-4-12(14)20)19-11-6-22-16(21)15(11)13/h1-2,5,13-14H,3-4,6H2.
What are the key properties of 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione?
8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione has a molecular weight of 380.63 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-chlorophenyl)-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione is sourced from PubChem (CID 57232105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).