5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C11H12N4O2 — CID 160994135

IUPAC5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc[nH]n3c2=O)C1=O
InChIInChI=1S/C11H12N4O2/c1-6(2)14-5-7-9(11(14)17)13-8-3-4-12-15(8)10(7)16/h3-4,6,12H,5H2,1-2H3
InChIKeyJLGNSSVEBCCLIS-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.39
Rot. Bonds1

About 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 160994135) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID160994135
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc[nH]n3c2=O)C1=O
InChIInChI=1S/C11H12N4O2/c1-6(2)14-5-7-9(11(14)17)13-8-3-4-12-15(8)10(7)16/h3-4,6,12H,5H2,1-2H3
InChIKeyJLGNSSVEBCCLIS-UHFFFAOYSA-N
XLogP0.39
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 2813281
1,5,8,12-Tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 57134829
5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 147411061
5-Propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 150529227
5-[(2R)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 157887661
5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 159412160
3-[3-(fluoromethyl)azetidine-1-carbonyl]-N-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 175831006
5,6-Dimethylpyrazolo[1,5-A]pyrimidin-7-OL
CID 12366075
5,6-dimethyl-7-oxo-N-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 20789834
N,2,6-trimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 23592542
5-Butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 42798796
11-Tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 42798798

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 160994135) is 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)N1Cc2c(nc3cc[nH]n3c2=O)C1=O.
What is the InChIKey of 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is JLGNSSVEBCCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-6(2)14-5-7-9(11(14)17)13-8-3-4-12-15(8)10(7)16/h3-4,6,12H,5H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 232.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 160994135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).