(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one

C14H15NO4 — CID 122368450

IUPAC(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one
SMILESCOc1ccccc1[C@H]1C2CC(CC2=O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H15NO4/c1-19-12-5-3-2-4-9(12)13-10-6-8(7-11(10)16)14(13)15(17)18/h2-5,8,10,13-14H,6-7H2,1H3/t8?,10?,13-,14-/m0/s1
InChIKeyRGACFKXTBAZGOG-IGPXNYDSSA-N
MW261.28 g/mol
LogP2.03
Rot. Bonds3

About (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one

(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one (PubChem CID 122368450) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one
PubChem CID122368450
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one
SMILESCOc1ccccc1[C@H]1C2CC(CC2=O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C14H15NO4/c1-19-12-5-3-2-4-9(12)13-10-6-8(7-11(10)16)14(13)15(17)18/h2-5,8,10,13-14H,6-7H2,1H3/t8?,10?,13-,14-/m0/s1
InChIKeyRGACFKXTBAZGOG-IGPXNYDSSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one?
The IUPAC name of (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one (CID 122368450) is (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one is COc1ccccc1[C@H]1C2CC(CC2=O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one?
The InChIKey is RGACFKXTBAZGOG-IGPXNYDSSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-12-5-3-2-4-9(12)13-10-6-8(7-11(10)16)14(13)15(17)18/h2-5,8,10,13-14H,6-7H2,1H3/t8?,10?,13-,14-/m0/s1.
What are the key properties of (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one?
(5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one has a molecular weight of 261.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(2-methoxyphenyl)-5-nitrobicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 122368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).