12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C9H7BrN4 — CID 163239695

IUPAC12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCn1cnc2cnc3[nH]cc(Br)c3c21
InChIInChI=1S/C9H7BrN4/c1-14-4-13-6-3-12-9-7(8(6)14)5(10)2-11-9/h2-4H,1H3,(H,11,12)
InChIKeyQVHVNEXISQYSRD-UHFFFAOYSA-N
MW251.09 g/mol
LogP2.21
Rot. Bonds

About 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 163239695) has the molecular formula C9H7BrN4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID163239695
Molecular FormulaC9H7BrN4
Molecular Weight251.09 g/mol
Exact Mass249.99
IUPAC Name12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCn1cnc2cnc3[nH]cc(Br)c3c21
InChIInChI=1S/C9H7BrN4/c1-14-4-13-6-3-12-9-7(8(6)14)5(10)2-11-9/h2-4H,1H3,(H,11,12)
InChIKeyQVHVNEXISQYSRD-UHFFFAOYSA-N
XLogP2.21
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 163239695) is 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cn1cnc2cnc3[nH]cc(Br)c3c21.
What is the InChIKey of 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is QVHVNEXISQYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4/c1-14-4-13-6-3-12-9-7(8(6)14)5(10)2-11-9/h2-4H,1H3,(H,11,12).
What are the key properties of 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 251.09 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 163239695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).