11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C9H10N4 — CID 59226017

IUPAC11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1cc2ncc3c(n2n1)CNC3
InChIInChI=1S/C9H10N4/c1-6-2-9-11-4-7-3-10-5-8(7)13(9)12-6/h2,4,10H,3,5H2,1H3
InChIKeyMRULMXWXJXKPDP-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.64
Rot. Bonds

About 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 59226017) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID59226017
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1cc2ncc3c(n2n1)CNC3
InChIInChI=1S/C9H10N4/c1-6-2-9-11-4-7-3-10-5-8(7)13(9)12-6/h2,4,10H,3,5H2,1H3
InChIKeyMRULMXWXJXKPDP-UHFFFAOYSA-N
XLogP0.64
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 59226017) is 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1cc2ncc3c(n2n1)CNC3.
What is the InChIKey of 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is MRULMXWXJXKPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-6-2-9-11-4-7-3-10-5-8(7)13(9)12-6/h2,4,10H,3,5H2,1H3.
What are the key properties of 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 174.21 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 59226017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).