[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate

C16H18N2O6 — CID 71526808

IUPAC[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@H]2CC[C@@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]1C2
InChIInChI=1S/C16H18N2O6/c1-16(2)10-3-4-14(13(16)7-10)24-15(19)9-5-11(17(20)21)8-12(6-9)18(22)23/h5-6,8,10,13-14H,3-4,7H2,1-2H3/t10-,13-,14+/m0/s1
InChIKeyYHMMZAKYFRVEFL-LEWSCRJBSA-N
MW334.33 g/mol
LogP3.48
Rot. Bonds4

About [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate

[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate (PubChem CID 71526808) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
PubChem CID71526808
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@H]2CC[C@@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]1C2
InChIInChI=1S/C16H18N2O6/c1-16(2)10-3-4-14(13(16)7-10)24-15(19)9-5-11(17(20)21)8-12(6-9)18(22)23/h5-6,8,10,13-14H,3-4,7H2,1-2H3/t10-,13-,14+/m0/s1
InChIKeyYHMMZAKYFRVEFL-LEWSCRJBSA-N
XLogP3.48
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.48
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,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate (CID 71526808) is [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate is CC1(C)[C@H]2CC[C@@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]1C2.
What is the InChIKey of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
The InChIKey is YHMMZAKYFRVEFL-LEWSCRJBSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(2)10-3-4-14(13(16)7-10)24-15(19)9-5-11(17(20)21)8-12(6-9)18(22)23/h5-6,8,10,13-14H,3-4,7H2,1-2H3/t10-,13-,14+/m0/s1.
What are the key properties of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate?
[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate has a molecular weight of 334.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 71526808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).