[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate

C16H18N2O6 — CID 6712301

IUPAC[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
SMILESC[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14H,2-5,9H2,1H3/t10-,14-,16+/m0/s1
InChIKeyRNBHHMHAYSEBMU-JMPLFQLZSA-N
MW334.33 g/mol
LogP3.63
Rot. Bonds4

About [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate

[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate (PubChem CID 6712301) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
PubChem CID6712301
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate
SMILESC[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H18N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14H,2-5,9H2,1H3/t10-,14-,16+/m0/s1
InChIKeyRNBHHMHAYSEBMU-JMPLFQLZSA-N
XLogP3.63
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 ≤ 53.63
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 [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate (CID 6712301) is [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate is C[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
The InChIKey is RNBHHMHAYSEBMU-JMPLFQLZSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(9-10-4-2-3-5-14(10)16)24-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14H,2-5,9H2,1H3/t10-,14-,16+/m0/s1.
What are the key properties of [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate?
[(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate has a molecular weight of 334.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R)-7-methyl-7-bicyclo[4.2.0]octanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 6712301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).