(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene

C10H15NO2 — CID 142270040

IUPAC(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene
SMILESO=[N+]([O-])/C=C1/CC2CCCC[C@H]2C1
InChIInChI=1S/C10H15NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h7,9-10H,1-6H2/b8-7-/t9?,10-/m0/s1
InChIKeyRINUOGKBBZSXQI-HRYVJHRQSA-N
MW181.23 g/mol
LogP2.75
Rot. Bonds1

About (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene

(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene (PubChem CID 142270040) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene.

Molecular Properties

Compound Name(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene
PubChem CID142270040
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene
SMILESO=[N+]([O-])/C=C1/CC2CCCC[C@H]2C1
InChIInChI=1S/C10H15NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h7,9-10H,1-6H2/b8-7-/t9?,10-/m0/s1
InChIKeyRINUOGKBBZSXQI-HRYVJHRQSA-N
XLogP2.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene?
The IUPAC name of (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene (CID 142270040) is (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene.
What is the SMILES notation for (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene?
The canonical SMILES for (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene is O=[N+]([O-])/C=C1/CC2CCCC[C@H]2C1.
What is the InChIKey of (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene?
The InChIKey is RINUOGKBBZSXQI-HRYVJHRQSA-N. The full InChI is InChI=1S/C10H15NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h7,9-10H,1-6H2/b8-7-/t9?,10-/m0/s1.
What are the key properties of (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene?
(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene has a molecular weight of 181.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene is sourced from PubChem (CID 142270040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).