2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile

C17H14N4O2 — CID 154095352

IUPAC2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile
SMILESN#CC1=C/N=N/NOOc2ccccc2C=CC=CC=CC=C1
InChIInChI=1S/C17H14N4O2/c18-13-15-9-5-3-1-2-4-6-10-16-11-7-8-12-17(16)22-23-21-20-19-14-15/h1-12,14H,(H,19,21)
InChIKeyJRUYAPPMALMITM-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.97
Rot. Bonds

About 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile

2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile (PubChem CID 154095352) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile.

Molecular Properties

Compound Name2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile
PubChem CID154095352
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile
SMILESN#CC1=C/N=N/NOOc2ccccc2C=CC=CC=CC=C1
InChIInChI=1S/C17H14N4O2/c18-13-15-9-5-3-1-2-4-6-10-16-11-7-8-12-17(16)22-23-21-20-19-14-15/h1-12,14H,(H,19,21)
InChIKeyJRUYAPPMALMITM-UHFFFAOYSA-N
XLogP3.97
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z,7Z,9Z,11Z,13Z,19Z,21Z,23Z)-2,3-dioxa-4,5,6,7-tetrazabicyclo[23.4.0]nonacosa-1(29),5,7,9,11,13,15,17,19,21,23,25,27-tridecaene
CID 173008582
(4Z,6Z,8Z,10Z,12Z,18E,20Z)-2,3-dioxa-4,5,6,7,8-pentazabicyclo[20.4.0]hexacosa-1(26),4,6,8,10,12,14,16,18,20,22,24-dodecaene
CID 173008593
(5Z,7Z,9Z,11Z,13Z)-2-oxa-3,4-diazabicyclo[13.4.0]nonadeca-1(19),3,5,7,9,11,13,15,17-nonaene
CID 87672269
1,2-benzoxazepin-2-ium
CID 173001154
1-benzoxepine;ethane
CID 142155637
2-propan-2-ylidene-1-benzoxocine
CID 54076024
tricyclo[14.4.0.02,7]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 123254733
2H-chromene-2-carbonitrile;hydrate
CID 175108536
2-oxa-3,4-diazabicyclo[14.4.0]icosa-1(20),4,6,8,10,14,16,18-octaen-12-one
CID 172720419
(3Z,5Z,9Z,11Z,17Z)-2-oxa-7,13,15-triazabicyclo[17.4.0]tricosa-1(23),3,5,7,9,11,13,15,17,19,21-undecaene
CID 145289016
2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
CID 175794563
(5E,7Z,9Z,11Z,13E)-cyclododeca[b]pyridine
CID 91868291

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile?
The IUPAC name of 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile (CID 154095352) is 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile.
What is the SMILES notation for 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile?
The canonical SMILES for 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile is N#CC1=C/N=N/NOOc2ccccc2C=CC=CC=CC=C1.
What is the InChIKey of 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile?
The InChIKey is JRUYAPPMALMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-13-15-9-5-3-1-2-4-6-10-16-11-7-8-12-17(16)22-23-21-20-19-14-15/h1-12,14H,(H,19,21).
What are the key properties of 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile?
2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile is sourced from PubChem (CID 154095352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).