[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate

C24H26N2O6 — CID 102172995

IUPAC[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate
SMILESO=C(OC[C@H](CCc1ccccc1)[C@@]12CCCC[C@@H]1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H26N2O6/c27-23(18-12-21(25(28)29)14-22(13-18)26(30)31)32-16-20(10-9-17-6-2-1-3-7-17)24-11-5-4-8-19(24)15-24/h1-3,6-7,12-14,19-20H,4-5,8-11,15-16H2/t19-,20+,24-/m1/s1
InChIKeyCEPCIRFMFBKAEP-JXALWOEJSA-N
MW438.48 g/mol
LogP5.49
Rot. Bonds9

About [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate

[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate (PubChem CID 102172995) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate
PubChem CID102172995
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate
SMILESO=C(OC[C@H](CCc1ccccc1)[C@@]12CCCC[C@@H]1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H26N2O6/c27-23(18-12-21(25(28)29)14-22(13-18)26(30)31)32-16-20(10-9-17-6-2-1-3-7-17)24-11-5-4-8-19(24)15-24/h1-3,6-7,12-14,19-20H,4-5,8-11,15-16H2/t19-,20+,24-/m1/s1
InChIKeyCEPCIRFMFBKAEP-JXALWOEJSA-N
XLogP5.49
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.49
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 [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 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 [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate?
The IUPAC name of [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate (CID 102172995) is [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate is O=C(OC[C@H](CCc1ccccc1)[C@@]12CCCC[C@@H]1C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate?
The InChIKey is CEPCIRFMFBKAEP-JXALWOEJSA-N. The full InChI is InChI=1S/C24H26N2O6/c27-23(18-12-21(25(28)29)14-22(13-18)26(30)31)32-16-20(10-9-17-6-2-1-3-7-17)24-11-5-4-8-19(24)15-24/h1-3,6-7,12-14,19-20H,4-5,8-11,15-16H2/t19-,20+,24-/m1/s1.
What are the key properties of [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate?
[(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate has a molecular weight of 438.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,6R)-1-bicyclo[4.1.0]heptanyl]-4-phenylbutyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 102172995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).