11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C9H8N6O — CID 16766931

IUPAC11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(N)ccc3n2n1
InChIInChI=1S/C9H8N6O/c1-5-12-9-11-4-6-7(15(9)13-5)2-3-14(10)8(6)16/h2-4H,10H2,1H3
InChIKeyZZKQDJNCCBTUMJ-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.54
Rot. Bonds

About 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16766931) has the molecular formula C9H8N6O and a molecular weight of 216.20 g/mol. Its IUPAC name is 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16766931
Molecular FormulaC9H8N6O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(N)ccc3n2n1
InChIInChI=1S/C9H8N6O/c1-5-12-9-11-4-6-7(15(9)13-5)2-3-14(10)8(6)16/h2-4H,10H2,1H3
InChIKeyZZKQDJNCCBTUMJ-UHFFFAOYSA-N
XLogP-0.54
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16766931) is 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncc3c(=O)n(N)ccc3n2n1.
What is the InChIKey of 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ZZKQDJNCCBTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O/c1-5-12-9-11-4-6-7(15(9)13-5)2-3-14(10)8(6)16/h2-4H,10H2,1H3.
What are the key properties of 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 216.20 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-4-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16766931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).