12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C12H8N6O — CID 15076561

IUPAC12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=c1[nH]c2ccc(-n3ccnc3)nc2n2ccnc12
InChIInChI=1S/C12H8N6O/c19-12-11-14-4-6-18(11)10-8(15-12)1-2-9(16-10)17-5-3-13-7-17/h1-7H,(H,15,19)
InChIKeyHDWNSPKFONUZNN-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.76
Rot. Bonds1

About 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 15076561) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID15076561
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESO=c1[nH]c2ccc(-n3ccnc3)nc2n2ccnc12
InChIInChI=1S/C12H8N6O/c19-12-11-14-4-6-18(11)10-8(15-12)1-2-9(16-10)17-5-3-13-7-17/h1-7H,(H,15,19)
InChIKeyHDWNSPKFONUZNN-UHFFFAOYSA-N
XLogP0.76
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 15076561) is 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is O=c1[nH]c2ccc(-n3ccnc3)nc2n2ccnc12.
What is the InChIKey of 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is HDWNSPKFONUZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c19-12-11-14-4-6-18(11)10-8(15-12)1-2-9(16-10)17-5-3-13-7-17/h1-7H,(H,15,19).
What are the key properties of 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 252.24 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imidazol-1-yl-2,5,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 15076561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).