10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one

C11H14N4O2 — CID 54349496

IUPAC10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one
SMILESCC(C)n1c(O)c2n(c1=O)Cc1[nH]cnc1C2
InChIInChI=1S/C11H14N4O2/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,16H,3-4H2,1-2H3,(H,12,13)
InChIKeyUESSHZLTKOWXQW-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.61
Rot. Bonds1

About 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one

10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one (PubChem CID 54349496) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one.

Molecular Properties

Compound Name10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one
PubChem CID54349496
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one
SMILESCC(C)n1c(O)c2n(c1=O)Cc1[nH]cnc1C2
InChIInChI=1S/C11H14N4O2/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,16H,3-4H2,1-2H3,(H,12,13)
InChIKeyUESSHZLTKOWXQW-UHFFFAOYSA-N
XLogP0.61
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one?
The IUPAC name of 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one (CID 54349496) is 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one.
What is the SMILES notation for 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one?
The canonical SMILES for 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one is CC(C)n1c(O)c2n(c1=O)Cc1[nH]cnc1C2.
What is the InChIKey of 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one?
The InChIKey is UESSHZLTKOWXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,16H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one?
10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one has a molecular weight of 234.26 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-11-propan-2-yl-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,9-trien-12-one is sourced from PubChem (CID 54349496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).