(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C9H15NO2 — CID 10797214

IUPAC(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESO=[N+]([O-])C1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C9H15NO2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h7-9H,1-6H2/t7-,8-/m1/s1
InChIKeyHTZRDMABVCNARP-HTQZYQBOSA-N
MW169.22 g/mol
LogP2.23
Rot. Bonds1

About (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 10797214) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID10797214
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESO=[N+]([O-])C1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C9H15NO2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h7-9H,1-6H2/t7-,8-/m1/s1
InChIKeyHTZRDMABVCNARP-HTQZYQBOSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.23
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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Related Compounds

3-nitrobicyclo[3.2.0]heptane
CID 147227399
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095
1-fluoro-3-nitrocyclododecane
CID 67108206
(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 154519698
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
1,2-dinitrocyclohexane
CID 19756713
3-nitrocyclohexan-1-amine
CID 84648957
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
bicyclo[21.1.0]tetracosane
CID 123789596
bicyclo[11.1.0]tetradecane
CID 90981498
(3aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene
CID 142270040
CID 162402049
CID 162402049

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 10797214) is (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is O=[N+]([O-])C1C[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is HTZRDMABVCNARP-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h7-9H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 169.22 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 10797214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).