(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

C9H15NO3 — CID 135037160

IUPAC(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO=[N+]([O-])C1CC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C9H15NO3/c11-9-6-2-1-3-7(9)4-5-8(9)10(12)13/h7-8,11H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyANROZGTVLKPMLA-UBGVJBJISA-N
MW185.22 g/mol
LogP1.35
Rot. Bonds1

About (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 135037160) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID135037160
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO=[N+]([O-])C1CC[C@@H]2CCCC[C@]12O
InChIInChI=1S/C9H15NO3/c11-9-6-2-1-3-7(9)4-5-8(9)10(12)13/h7-8,11H,1-6H2/t7-,8?,9+/m0/s1
InChIKeyANROZGTVLKPMLA-UBGVJBJISA-N
XLogP1.35
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 135037160) is (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is O=[N+]([O-])C1CC[C@@H]2CCCC[C@]12O.
What is the InChIKey of (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is ANROZGTVLKPMLA-UBGVJBJISA-N. The full InChI is InChI=1S/C9H15NO3/c11-9-6-2-1-3-7(9)4-5-8(9)10(12)13/h7-8,11H,1-6H2/t7-,8?,9+/m0/s1.
What are the key properties of (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 185.22 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 135037160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).