[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate

C17H20N2O6 — CID 22215287

IUPAC[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2
InChIInChI=1S/C17H20N2O6/c1-16(2)11-4-5-17(16,3)14(8-11)25-15(20)10-6-12(18(21)22)9-13(7-10)19(23)24/h6-7,9,11,14H,4-5,8H2,1-3H3/t11-,14-,17+/m1/s1
InChIKeyQOMUVRIFQWSYPD-ZLENFMNRSA-N
MW348.36 g/mol
LogP3.87
Rot. Bonds4

About [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate (PubChem CID 22215287) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
PubChem CID22215287
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2
InChIInChI=1S/C17H20N2O6/c1-16(2)11-4-5-17(16,3)14(8-11)25-15(20)10-6-12(18(21)22)9-13(7-10)19(23)24/h6-7,9,11,14H,4-5,8H2,1-3H3/t11-,14-,17+/m1/s1
InChIKeyQOMUVRIFQWSYPD-ZLENFMNRSA-N
XLogP3.87
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.87
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 [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate (CID 22215287) is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2.
What is the InChIKey of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate?
The InChIKey is QOMUVRIFQWSYPD-ZLENFMNRSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-16(2)11-4-5-17(16,3)14(8-11)25-15(20)10-6-12(18(21)22)9-13(7-10)19(23)24/h6-7,9,11,14H,4-5,8H2,1-3H3/t11-,14-,17+/m1/s1.
What are the key properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate has a molecular weight of 348.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 22215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).