(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene

C18H12N8O11 — CID 101372573

IUPAC(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene
SMILESO=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1nn(-c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[n+]2[O-]
InChIInChI=1S/C18H12N8O11/c27-21-17-14-8-1-3-9(4-2-8)18(14,26(36)37)7-13(25(34)35)15(17)19-20(21)16-11(23(30)31)5-10(22(28)29)6-12(16)24(32)33/h1,3,5-9,14H,2,4H2/t8-,9+,14-,18+/m1/s1
InChIKeyPQAIDLAOKVETIP-PILBTRMYSA-N
MW516.34 g/mol
LogP1.56
Rot. Bonds6

About (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene

(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene (PubChem CID 101372573) has the molecular formula C18H12N8O11 and a molecular weight of 516.34 g/mol. Its IUPAC name is (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene.

Molecular Properties

Compound Name(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene
PubChem CID101372573
Molecular FormulaC18H12N8O11
Molecular Weight516.34 g/mol
Exact Mass516.06
IUPAC Name(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene
SMILESO=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1nn(-c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[n+]2[O-]
InChIInChI=1S/C18H12N8O11/c27-21-17-14-8-1-3-9(4-2-8)18(14,26(36)37)7-13(25(34)35)15(17)19-20(21)16-11(23(30)31)5-10(22(28)29)6-12(16)24(32)33/h1,3,5-9,14H,2,4H2/t8-,9+,14-,18+/m1/s1
InChIKeyPQAIDLAOKVETIP-PILBTRMYSA-N
XLogP1.56
TPSA260.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene with MolForge

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Related Compounds

(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-oxa-6-aza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene
CID 10757007
(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one
CID 11314384
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1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135472466
benzimidazol-1-amine;2,4,6-trinitrophenol
CID 71346533
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
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CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene?
The IUPAC name of (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene (CID 101372573) is (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene.
What is the SMILES notation for (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene?
The canonical SMILES for (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene is O=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1nn(-c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[n+]2[O-].
What is the InChIKey of (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene?
The InChIKey is PQAIDLAOKVETIP-PILBTRMYSA-N. The full InChI is InChI=1S/C18H12N8O11/c27-21-17-14-8-1-3-9(4-2-8)18(14,26(36)37)7-13(25(34)35)15(17)19-20(21)16-11(23(30)31)5-10(22(28)29)6-12(16)24(32)33/h1,3,5-9,14H,2,4H2/t8-,9+,14-,18+/m1/s1.
What are the key properties of (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene?
(1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene has a molecular weight of 516.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,11R)-8,10-dinitro-4-oxido-5-(2,4,6-trinitrophenyl)-5,6-diaza-4-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-3,6,8,12-tetraene is sourced from PubChem (CID 101372573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).