(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

C12H10N4O6 — CID 10757007

IUPAC(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
SMILESO=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1no[n+]2[O-]
InChIInChI=1S/C12H10N4O6/c17-14(18)8-5-12(16(20)21)7-3-1-6(2-4-7)9(12)11-10(8)13-22-15(11)19/h1,3,5-7,9H,2,4H2/t6-,7+,9-,12+/m1/s1
InChIKeyUBNBVBINZFXNJC-GUKKNSHRSA-N
MW306.23 g/mol
LogP0.63
Rot. Bonds2

About (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

(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 (PubChem CID 10757007) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10757007
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC Name(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
SMILESO=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1no[n+]2[O-]
InChIInChI=1S/C12H10N4O6/c17-14(18)8-5-12(16(20)21)7-3-1-6(2-4-7)9(12)11-10(8)13-22-15(11)19/h1,3,5-7,9H,2,4H2/t6-,7+,9-,12+/m1/s1
InChIKeyUBNBVBINZFXNJC-GUKKNSHRSA-N
XLogP0.63
TPSA139.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[N+]([O-])C1=C[C@]2([N+](=O)[O-])[C@H]3C=C[C@H](CC3)[C@@H]2c2c1no[n+]2[O-].
What is the InChIKey of (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?
The InChIKey is UBNBVBINZFXNJC-GUKKNSHRSA-N. The full InChI is InChI=1S/C12H10N4O6/c17-14(18)8-5-12(16(20)21)7-3-1-6(2-4-7)9(12)11-10(8)13-22-15(11)19/h1,3,5-7,9H,2,4H2/t6-,7+,9-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10757007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).