4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C10H8BrN3O — CID 136617351

IUPAC4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cc2c(ccn3cc(Br)nc23)[nH]1
InChIInChI=1S/C10H8BrN3O/c1-15-9-4-6-7(12-9)2-3-14-5-8(11)13-10(6)14/h2-5,12H,1H3
InChIKeyMJESQQWWJZVAKP-UHFFFAOYSA-N
MW266.10 g/mol
LogP2.59
Rot. Bonds1

About 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 136617351) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID136617351
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cc2c(ccn3cc(Br)nc23)[nH]1
InChIInChI=1S/C10H8BrN3O/c1-15-9-4-6-7(12-9)2-3-14-5-8(11)13-10(6)14/h2-5,12H,1H3
InChIKeyMJESQQWWJZVAKP-UHFFFAOYSA-N
XLogP2.59
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 136617351) is 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1cc2c(ccn3cc(Br)nc23)[nH]1.
What is the InChIKey of 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is MJESQQWWJZVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c1-15-9-4-6-7(12-9)2-3-14-5-8(11)13-10(6)14/h2-5,12H,1H3.
What are the key properties of 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 266.10 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11-methoxy-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 136617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).