8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C10H6BrClN2O2S — CID 156520220

IUPAC8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2
InChIInChI=1S/C10H6BrClN2O2S/c11-6-5(12)3-4-7-8(6)17-2-1-14(7)10(16)13-9(4)15/h3H,1-2H2,(H,13,15,16)
InChIKeySHRLPXDDWNZLAI-UHFFFAOYSA-N
MW333.59 g/mol
LogP2.21
Rot. Bonds

About 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 156520220) has the molecular formula C10H6BrClN2O2S and a molecular weight of 333.59 g/mol. Its IUPAC name is 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

Compound Name8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
PubChem CID156520220
Molecular FormulaC10H6BrClN2O2S
Molecular Weight333.59 g/mol
Exact Mass331.90
IUPAC Name8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2
InChIInChI=1S/C10H6BrClN2O2S/c11-6-5(12)3-4-7-8(6)17-2-1-14(7)10(16)13-9(4)15/h3H,1-2H2,(H,13,15,16)
InChIKeySHRLPXDDWNZLAI-UHFFFAOYSA-N
XLogP2.21
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The IUPAC name of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 156520220) is 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.
What is the SMILES notation for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The canonical SMILES for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is O=c1[nH]c(=O)n2c3c(c(Br)c(Cl)cc13)SCC2.
What is the InChIKey of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
The InChIKey is SHRLPXDDWNZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O2S/c11-6-5(12)3-4-7-8(6)17-2-1-14(7)10(16)13-9(4)15/h3H,1-2H2,(H,13,15,16).
What are the key properties of 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?
8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 333.59 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 156520220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).