[(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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Related Compounds

[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
ethyl (6R)-6-(3,5-dinitrobenzoyl)oxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
CID 134864831
[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate
CID 139123099
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199082

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).