3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene

C7H5N5 — CID 155816254

IUPAC3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
SMILESCc1nc2ncnc3ncn1c32
InChIInChI=1S/C7H5N5/c1-4-11-7-5-6(8-2-9-7)10-3-12(4)5/h2-3H,1H3
InChIKeyWDBFUYAAHLURQG-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.42
Rot. Bonds

About 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene

3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene (PubChem CID 155816254) has the molecular formula C7H5N5 and a molecular weight of 159.15 g/mol. Its IUPAC name is 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene.

Molecular Properties

Compound Name3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
PubChem CID155816254
Molecular FormulaC7H5N5
Molecular Weight159.15 g/mol
Exact Mass159.05
IUPAC Name3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene
SMILESCc1nc2ncnc3ncn1c32
InChIInChI=1S/C7H5N5/c1-4-11-7-5-6(8-2-9-7)10-3-12(4)5/h2-3H,1H3
InChIKeyWDBFUYAAHLURQG-UHFFFAOYSA-N
XLogP0.42
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The IUPAC name of 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene (CID 155816254) is 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene.
What is the SMILES notation for 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The canonical SMILES for 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene is Cc1nc2ncnc3ncn1c32.
What is the InChIKey of 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
The InChIKey is WDBFUYAAHLURQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5/c1-4-11-7-5-6(8-2-9-7)10-3-12(4)5/h2-3H,1H3.
What are the key properties of 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene?
3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene has a molecular weight of 159.15 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,6,8,10-pentazatricyclo[5.3.1.04,11]undeca-1(10),2,5,7(11),8-pentaene is sourced from PubChem (CID 155816254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).