(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

C19H20N2O2 — CID 125480900

IUPAC(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESO=[N+]([O-])[C@@]12CCc3ccccc3[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H20N2O2/c22-21(23)19-11-10-16-8-4-5-9-17(16)18(19)13-20(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-,19-/m1/s1
InChIKeyYZFQDGILOOBLOO-RTBURBONSA-N
MW308.38 g/mol
LogP3.25
Rot. Bonds3

About (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole

(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (PubChem CID 125480900) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
PubChem CID125480900
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
SMILESO=[N+]([O-])[C@@]12CCc3ccccc3[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H20N2O2/c22-21(23)19-11-10-16-8-4-5-9-17(16)18(19)13-20(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-,19-/m1/s1
InChIKeyYZFQDGILOOBLOO-RTBURBONSA-N
XLogP3.25
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The IUPAC name of (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole (CID 125480900) is (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole.
What is the SMILES notation for (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The canonical SMILES for (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is O=[N+]([O-])[C@@]12CCc3ccccc3[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
The InChIKey is YZFQDGILOOBLOO-RTBURBONSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-21(23)19-11-10-16-8-4-5-9-17(16)18(19)13-20(14-19)12-15-6-2-1-3-7-15/h1-9,18H,10-14H2/t18-,19-/m1/s1.
What are the key properties of (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole?
(3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole has a molecular weight of 308.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-benzyl-3a-nitro-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 125480900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).