(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C13H15NO4 — CID 15808420

IUPAC(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccccc1C1O[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H15NO4/c15-14(16)10-6-2-1-5-9(10)13-17-11-7-3-4-8-12(11)18-13/h1-2,5-6,11-13H,3-4,7-8H2/t11-,12+,13?
InChIKeyNHGUZNDLNVVUGX-FUNVUKJBSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds2

About (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 15808420) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID15808420
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccccc1C1O[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C13H15NO4/c15-14(16)10-6-2-1-5-9(10)13-17-11-7-3-4-8-12(11)18-13/h1-2,5-6,11-13H,3-4,7-8H2/t11-,12+,13?
InChIKeyNHGUZNDLNVVUGX-FUNVUKJBSA-N
XLogP2.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole 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 (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 15808420) is (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is O=[N+]([O-])c1ccccc1C1O[C@H]2CCCC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is NHGUZNDLNVVUGX-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H15NO4/c15-14(16)10-6-2-1-5-9(10)13-17-11-7-3-4-8-12(11)18-13/h1-2,5-6,11-13H,3-4,7-8H2/t11-,12+,13?.
What are the key properties of (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
(3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 249.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 15808420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).