3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile

C13H14N4O — CID 135463023

IUPAC3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCCCCC2
InChIInChI=1S/C13H14N4O/c14-7-9-10-5-3-1-2-4-6-17(10)12-11(9)15-8-16-13(12)18/h8H,1-6H2,(H,15,16,18)
InChIKeyYJLQEOOSFZNJMO-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.71
Rot. Bonds

About 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile

3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 135463023) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile
PubChem CID135463023
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCCCCC2
InChIInChI=1S/C13H14N4O/c14-7-9-10-5-3-1-2-4-6-17(10)12-11(9)15-8-16-13(12)18/h8H,1-6H2,(H,15,16,18)
InChIKeyYJLQEOOSFZNJMO-UHFFFAOYSA-N
XLogP1.71
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-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
2-(4-fluorophenyl)-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164618573
3-Benzyl-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 755498
methyl (10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3(4H)-yl)acetate
CID 741274
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-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
CID 135400592
4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[4,5-b]pyrrolizine-9-carbonitrile
CID 136232188
(10-cyano-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-3(4H)-yl)acetic acid
CID 5111969
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
5-(2-aminoethyl)-6-(2,6-difluorophenyl)-7-isocyano-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 136043132
5-(2-aminoethyl)-6-(2,6-difluorophenyl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 136375189

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile (CID 135463023) is 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)[nH]cnc13)CCCCCC2.
What is the InChIKey of 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is YJLQEOOSFZNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-7-9-10-5-3-1-2-4-6-17(10)12-11(9)15-8-16-13(12)18/h8H,1-6H2,(H,15,16,18).
What are the key properties of 3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile?
3-oxo-1,4,6-triazatricyclo[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.71, 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[7.6.0.02,7]pentadeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 135463023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).