[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate

C14H14N2O6 — CID 102426611

IUPAC[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@H]1CCC2CC1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O6/c17-14(22-13-2-1-8-3-9(13)4-8)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9,13H,1-4H2/t8?,9?,13-/m0/s1
InChIKeyRSUWDTFIFCYDCL-RPTIHFLNSA-N
MW306.27 g/mol
LogP2.85
Rot. Bonds4

About [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate

[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate (PubChem CID 102426611) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
PubChem CID102426611
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
SMILESO=C(O[C@H]1CCC2CC1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O6/c17-14(22-13-2-1-8-3-9(13)4-8)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9,13H,1-4H2/t8?,9?,13-/m0/s1
InChIKeyRSUWDTFIFCYDCL-RPTIHFLNSA-N
XLogP2.85
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate (CID 102426611) is [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate is O=C(O[C@H]1CCC2CC1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The InChIKey is RSUWDTFIFCYDCL-RPTIHFLNSA-N. The full InChI is InChI=1S/C14H14N2O6/c17-14(22-13-2-1-8-3-9(13)4-8)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9,13H,1-4H2/t8?,9?,13-/m0/s1.
What are the key properties of [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate has a molecular weight of 306.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 102426611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).