diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate

C18H19NO6 — CID 99950904

IUPACdiethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@H]1c1cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H19NO6/c1-3-24-17(20)15-11-8-9-12(16(15)18(21)25-4-2)14-10(11)6-5-7-13(14)19(22)23/h5-9,11-12,15-16H,3-4H2,1-2H3/t11-,12-,15-,16-/m0/s1
InChIKeyMTKCNYRBENZGCV-APYUEPQZSA-N
MW345.35 g/mol
LogP2.70
Rot. Bonds5

About diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate

diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate (PubChem CID 99950904) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
PubChem CID99950904
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namediethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@H]1c1cccc([N+](=O)[O-])c12
InChIInChI=1S/C18H19NO6/c1-3-24-17(20)15-11-8-9-12(16(15)18(21)25-4-2)14-10(11)6-5-7-13(14)19(22)23/h5-9,11-12,15-16H,3-4H2,1-2H3/t11-,12-,15-,16-/m0/s1
InChIKeyMTKCNYRBENZGCV-APYUEPQZSA-N
XLogP2.70
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
diethyl (1S,8S,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 98140982
diethyl (1R,8R,9R,10S)-3-benzamidotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950917
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CID 141481878
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CID 98000702
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CID 2985503
diethyl 6-methyl-4-(2-nitrophenyl)-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57238502
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
1-bromo-2-nitrobenzene;diethyl propanedioate
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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The IUPAC name of diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate (CID 99950904) is diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate.
What is the SMILES notation for diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The canonical SMILES for diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@H]2C=C[C@H]1c1cccc([N+](=O)[O-])c12.
What is the InChIKey of diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
The InChIKey is MTKCNYRBENZGCV-APYUEPQZSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-24-17(20)15-11-8-9-12(16(15)18(21)25-4-2)14-10(11)6-5-7-13(14)19(22)23/h5-9,11-12,15-16H,3-4H2,1-2H3/t11-,12-,15-,16-/m0/s1.
What are the key properties of diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate?
diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 99950904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).