(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one

C19H19NO3 — CID 102421783

IUPAC(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@H]1[C@H](c1cccc3ccccc13)[C@@H]([N+](=O)[O-])C2
InChIInChI=1S/C19H19NO3/c21-19-13-7-4-10-16(19)18(17(11-13)20(22)23)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,16-18H,4,7,10-11H2/t13-,16+,17+,18+/m1/s1
InChIKeyGNDOGDVWHSJAQV-QCSYZSNVSA-N
MW309.36 g/mol
LogP3.96
Rot. Bonds2

About (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one

(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one (PubChem CID 102421783) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one
PubChem CID102421783
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@@H]2CCC[C@H]1[C@H](c1cccc3ccccc13)[C@@H]([N+](=O)[O-])C2
InChIInChI=1S/C19H19NO3/c21-19-13-7-4-10-16(19)18(17(11-13)20(22)23)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,16-18H,4,7,10-11H2/t13-,16+,17+,18+/m1/s1
InChIKeyGNDOGDVWHSJAQV-QCSYZSNVSA-N
XLogP3.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.96
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 (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one (CID 102421783) is (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one is O=C1[C@@H]2CCC[C@H]1[C@H](c1cccc3ccccc13)[C@@H]([N+](=O)[O-])C2.
What is the InChIKey of (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one?
The InChIKey is GNDOGDVWHSJAQV-QCSYZSNVSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19-13-7-4-10-16(19)18(17(11-13)20(22)23)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,16-18H,4,7,10-11H2/t13-,16+,17+,18+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one?
(1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one has a molecular weight of 309.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-2-naphthalen-1-yl-3-nitrobicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102421783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).