dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

C13H14N2O10 — CID 98454072

IUPACdimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]2C[C@@H](C[C@](C(=O)OC)([N+](=O)[O-])C2=O)C1=O
InChIInChI=1S/C13H14N2O10/c1-24-10(18)12(14(20)21)4-6-3-7(8(12)16)5-13(9(6)17,15(22)23)11(19)25-2/h6-7H,3-5H2,1-2H3/t6-,7+,12-,13+
InChIKeyGJDYHZYLVOZGIZ-NLPLKAIOSA-N
MW358.26 g/mol
LogP-1.07
Rot. Bonds4

About dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (PubChem CID 98454072) has the molecular formula C13H14N2O10 and a molecular weight of 358.26 g/mol. Its IUPAC name is dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
PubChem CID98454072
Molecular FormulaC13H14N2O10
Molecular Weight358.26 g/mol
Exact Mass358.06
IUPAC Namedimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
SMILESCOC(=O)[C@@]1([N+](=O)[O-])C[C@H]2C[C@@H](C[C@](C(=O)OC)([N+](=O)[O-])C2=O)C1=O
InChIInChI=1S/C13H14N2O10/c1-24-10(18)12(14(20)21)4-6-3-7(8(12)16)5-13(9(6)17,15(22)23)11(19)25-2/h6-7H,3-5H2,1-2H3/t6-,7+,12-,13+
InChIKeyGJDYHZYLVOZGIZ-NLPLKAIOSA-N
XLogP-1.07
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate (CID 98454072) is dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is COC(=O)[C@@]1([N+](=O)[O-])C[C@H]2C[C@@H](C[C@](C(=O)OC)([N+](=O)[O-])C2=O)C1=O.
What is the InChIKey of dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
The InChIKey is GJDYHZYLVOZGIZ-NLPLKAIOSA-N. The full InChI is InChI=1S/C13H14N2O10/c1-24-10(18)12(14(20)21)4-6-3-7(8(12)16)5-13(9(6)17,15(22)23)11(19)25-2/h6-7H,3-5H2,1-2H3/t6-,7+,12-,13+.
What are the key properties of dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate?
dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate has a molecular weight of 358.26 g/mol, XLogP of -1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,5R,7S)-3,7-dinitro-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate is sourced from PubChem (CID 98454072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).