1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene

C18H18N4O2 — CID 599155

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C18H18N4O2/c23-22(24)17-7-5-15(6-8-17)19-20-16-11-13-3-1-9-21-10-2-4-14(12-16)18(13)21/h5-8,11-12H,1-4,9-10H2/b20-19+
InChIKeyXSJZTIYYTOZFLC-FMQUCBEESA-N
MW322.37 g/mol
LogP4.71
Rot. Bonds3

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene (PubChem CID 599155) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
PubChem CID599155
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C18H18N4O2/c23-22(24)17-7-5-15(6-8-17)19-20-16-11-13-3-1-9-21-10-2-4-14(12-16)18(13)21/h5-8,11-12H,1-4,9-10H2/b20-19+
InChIKeyXSJZTIYYTOZFLC-FMQUCBEESA-N
XLogP4.71
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
CID 157049184
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
CID 118508447
(1-methyl-2,3-dihydroindol-5-yl)-(4-nitrophenyl)diazene
CID 101076082
[4-methoxy-5-[[6-[(2-methylpropan-2-yl)oxy]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenyl]methanol
CID 166504450
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356
19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
CID 177442985
1-(13-nitro-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)piperidine
CID 45277286
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 56930797
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-[(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazenyl]phenyl]methanol
CID 129060678
(4-nitrophenyl)-phenyldiazene
CID 17222

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene (CID 599155) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene is O=[N+]([O-])c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene?
The InChIKey is XSJZTIYYTOZFLC-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O2/c23-22(24)17-7-5-15(6-8-17)19-20-16-11-13-3-1-9-21-10-2-4-14(12-16)18(13)21/h5-8,11-12H,1-4,9-10H2/b20-19+.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene has a molecular weight of 322.37 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene is sourced from PubChem (CID 599155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).