2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione

C9H10N4O2 — CID 648401

IUPAC2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione
SMILESO=C1CNC(=O)c2c(nc3n2CCC3)N1
InChIInChI=1S/C9H10N4O2/c14-6-4-10-9(15)7-8(12-6)11-5-2-1-3-13(5)7/h1-4H2,(H,10,15)(H,12,14)
InChIKeyJUBMMBDNPNELAP-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.49
Rot. Bonds

About 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione

2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione (PubChem CID 648401) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione.

Molecular Properties

Compound Name2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione
PubChem CID648401
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Name2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione
SMILESO=C1CNC(=O)c2c(nc3n2CCC3)N1
InChIInChI=1S/C9H10N4O2/c14-6-4-10-9(15)7-8(12-6)11-5-2-1-3-13(5)7/h1-4H2,(H,10,15)(H,12,14)
InChIKeyJUBMMBDNPNELAP-UHFFFAOYSA-N
XLogP-0.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-oxo-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-f]purin-3-yl)acetamide
CID 900107
2-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrol-1-one
CID 754902
2-Bromo-1,4,7-trimethyl-1,4,6,7-tetrahydroimidazo[4,5-E][1,4]diazepine-5,8-dione
CID 549228
1,4-Dimethyl-4,5,7,8-tetrahydroimidazo-[4,5-E]-1,4-diazepin-5,8(6H)-dione
CID 606618
1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 610377
7,8,9,10-tetrahydro-3H-azepino[2,1-f]purin-4(6H)-one
CID 135449571
2-(Trifluoromethyl)-3,6,7,8-tetrahydropurino[9,8-a]pyrrol-4-one
CID 135459503
N-cycloheptyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide
CID 45106631
1H-Pyrrolo[2,1-f]purine-2,4(3H,6H)-dione, 7,8-dihydro-
CID 6324445
1-Methyl-4,5,7,8-tetrahydro-6h-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 14739439
4-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
CID 17399146
3-amino-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 294465

Frequently Asked Questions

What is the IUPAC name of 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione?
The IUPAC name of 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione (CID 648401) is 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione.
What is the SMILES notation for 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione?
The canonical SMILES for 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione is O=C1CNC(=O)c2c(nc3n2CCC3)N1.
What is the InChIKey of 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione?
The InChIKey is JUBMMBDNPNELAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c14-6-4-10-9(15)7-8(12-6)11-5-2-1-3-13(5)7/h1-4H2,(H,10,15)(H,12,14).
What are the key properties of 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione?
2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione has a molecular weight of 206.20 g/mol, XLogP of -0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,9,12-tetrazatricyclo[6.5.0.02,6]trideca-1(8),6-diene-10,13-dione is sourced from PubChem (CID 648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).