3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

C10H9BrN2OS — CID 145417792

IUPAC3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H9BrN2OS/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6/h4-5H,2-3H2,1H3
InChIKeyRZSDDRSPJVFYRJ-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.07
Rot. Bonds

About 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene

3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (PubChem CID 145417792) has the molecular formula C10H9BrN2OS and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.

Molecular Properties

Compound Name3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
PubChem CID145417792
Molecular FormulaC10H9BrN2OS
Molecular Weight285.17 g/mol
Exact Mass283.96
IUPAC Name3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
SMILESCc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H9BrN2OS/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6/h4-5H,2-3H2,1H3
InChIKeyRZSDDRSPJVFYRJ-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The IUPAC name of 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene (CID 145417792) is 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene.
What is the SMILES notation for 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The canonical SMILES for 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is Cc1cc2c(s1)OCCn1ncc(Br)c1-2.
What is the InChIKey of 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
The InChIKey is RZSDDRSPJVFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2OS/c1-6-4-7-9-8(11)5-12-13(9)2-3-14-10(7)15-6/h4-5H,2-3H2,1H3.
What are the key properties of 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene?
3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene has a molecular weight of 285.17 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-12-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene is sourced from PubChem (CID 145417792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).