7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile

C14H8N4O — CID 18790632

IUPAC7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile
SMILESN#Cc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C14H8N4O/c15-7-8-2-1-3-9-10(8)6-11-12(9)17-14(19)13-16-4-5-18(11)13/h1-5H,6H2,(H,17,19)
InChIKeyFMQUWOGYKPBKJY-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.47
Rot. Bonds

About 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile

7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile (PubChem CID 18790632) has the molecular formula C14H8N4O and a molecular weight of 248.25 g/mol. Its IUPAC name is 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile.

Molecular Properties

Compound Name7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile
PubChem CID18790632
Molecular FormulaC14H8N4O
Molecular Weight248.25 g/mol
Exact Mass248.07
IUPAC Name7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile
SMILESN#Cc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C14H8N4O/c15-7-8-2-1-3-9-10(8)6-11-12(9)17-14(19)13-16-4-5-18(11)13/h1-5H,6H2,(H,17,19)
InChIKeyFMQUWOGYKPBKJY-UHFFFAOYSA-N
XLogP1.47
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile with MolForge

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Related Compounds

N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
CID 19066045
7-oxo-N-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-13-carboxamide
CID 54441912
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)acetamide
CID 18790622
3-(16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-16-yl)propanenitrile
CID 18975421
1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19066018
14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride
CID 139749208
(2Z)-2-hydroxyimino-1-oxo-3H-indene-4-carbonitrile
CID 144805883
bis(16-amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one);trihydrochloride
CID 131720824
3-(8-oxo-7H-imidazo[1,2-a]pyrazin-6-yl)benzonitrile
CID 139721047
2-bromo-1-oxo-2,3-dihydroindene-4-carbonitrile
CID 18790631
8-oxo-5H-imidazo[1,2-b]pyridazine-7-carbonitrile
CID 67966558

Frequently Asked Questions

What is the IUPAC name of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile?
The IUPAC name of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile (CID 18790632) is 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile.
What is the SMILES notation for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile?
The canonical SMILES for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile is N#Cc1cccc2c1Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile?
The InChIKey is FMQUWOGYKPBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O/c15-7-8-2-1-3-9-10(8)6-11-12(9)17-14(19)13-16-4-5-18(11)13/h1-5H,6H2,(H,17,19).
What are the key properties of 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile?
7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile has a molecular weight of 248.25 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-14-carbonitrile is sourced from PubChem (CID 18790632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).