3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C12H12N4O — CID 135400592

IUPAC3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCCCC2
InChIInChI=1S/C12H12N4O/c13-6-8-9-4-2-1-3-5-16(9)11-10(8)14-7-15-12(11)17/h7H,1-5H2,(H,14,15,17)
InChIKeyGWDBHQFZVJQLQT-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.32
Rot. Bonds

About 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 135400592) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID135400592
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCCCC2
InChIInChI=1S/C12H12N4O/c13-6-8-9-4-2-1-3-5-16(9)11-10(8)14-7-15-12(11)17/h7H,1-5H2,(H,14,15,17)
InChIKeyGWDBHQFZVJQLQT-UHFFFAOYSA-N
XLogP1.32
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile with MolForge

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Related Compounds

Pyrimido[4,5-b]indolizine-10-carbonitrile, 1,4,6,7,8,9-hexahydro-4-oxo-
CID 135449211
methyl (11-cyano-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepin-3-yl)acetate
CID 755499
4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[4,5-b]pyrrolizine-9-carbonitrile
CID 136232188
ethyl (11-cyano-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepin-3-yl)acetate
CID 1375907
(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3(4H)-yl)acetic acid
CID 5111969
2-amino-1-cyano-N-phenyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155540787
4-oxo-3-(2-oxo-2-phenylethyl)-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
CID 910941
4-Oxo-4,5,6,7-tetrahydro-3H-pyrimido[5,4-a]pyrrolizine-9-carbonitrile
CID 135400597
N-[2-(6-cyclopropyl-7-isocyano-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-2,2,2-trifluoroacetamide
CID 136043126
8-Isocyano-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-3-one
CID 136085044
5-(2-aminoethyl)-6-(2,6-difluorophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 136375189
N-[2-(7-cyano-6-cyclopropyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-2,2,2-trifluoroacetamide
CID 136375214

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 135400592) is 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)[nH]cnc13)CCCCC2.
What is the InChIKey of 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is GWDBHQFZVJQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-6-8-9-4-2-1-3-5-16(9)11-10(8)14-7-15-12(11)17/h7H,1-5H2,(H,14,15,17).
What are the key properties of 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 135400592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).