[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate

C16H18N2O6 — CID 71526809

IUPAC[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate
SMILESCC1(C)[C@H]2CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@@H]1C2
InChIInChI=1S/C16H18N2O6/c1-16(2)10-4-6-14(11(16)8-10)24-15(19)9-3-5-12(17(20)21)13(7-9)18(22)23/h3,5,7,10-11,14H,4,6,8H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeyPODNLWIWBRPACN-COPLHBTASA-N
MW334.33 g/mol
LogP3.48
Rot. Bonds4

About [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate

[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate (PubChem CID 71526809) 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] 3,4-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate
PubChem CID71526809
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate
SMILESCC1(C)[C@H]2CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@@H]1C2
InChIInChI=1S/C16H18N2O6/c1-16(2)10-4-6-14(11(16)8-10)24-15(19)9-3-5-12(17(20)21)13(7-9)18(22)23/h3,5,7,10-11,14H,4,6,8H2,1-2H3/t10-,11-,14+/m0/s1
InChIKeyPODNLWIWBRPACN-COPLHBTASA-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'}

Analyze [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate with MolForge

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate?
The IUPAC name of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate (CID 71526809) is [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate.
What is the SMILES notation for [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate?
The canonical SMILES for [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate is CC1(C)[C@H]2CC[C@@H](OC(=O)c3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@@H]1C2.
What is the InChIKey of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate?
The InChIKey is PODNLWIWBRPACN-COPLHBTASA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(2)10-4-6-14(11(16)8-10)24-15(19)9-3-5-12(17(20)21)13(7-9)18(22)23/h3,5,7,10-11,14H,4,6,8H2,1-2H3/t10-,11-,14+/m0/s1.
What are the key properties of [(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate?
[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-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] 3,4-dinitrobenzoate is sourced from PubChem (CID 71526809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).