(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one

C14H16N2O3 — CID 70306149

IUPAC(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one
SMILESCN1[C@@H]2CCC(=O)[C@@]1(c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H16N2O3/c1-15-10-6-7-13(17)14(15,9-8-10)11-4-2-3-5-12(11)16(18)19/h2-5,10H,6-9H2,1H3/t10-,14+/m1/s1
InChIKeyXEONAQASBWWTIO-YGRLFVJLSA-N
MW260.29 g/mol
LogP2.25
Rot. Bonds2

About (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one

(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one (PubChem CID 70306149) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one
PubChem CID70306149
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one
SMILESCN1[C@@H]2CCC(=O)[C@@]1(c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C14H16N2O3/c1-15-10-6-7-13(17)14(15,9-8-10)11-4-2-3-5-12(11)16(18)19/h2-5,10H,6-9H2,1H3/t10-,14+/m1/s1
InChIKeyXEONAQASBWWTIO-YGRLFVJLSA-N
XLogP2.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one (CID 70306149) is (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one is CN1[C@@H]2CCC(=O)[C@@]1(c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one?
The InChIKey is XEONAQASBWWTIO-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-15-10-6-7-13(17)14(15,9-8-10)11-4-2-3-5-12(11)16(18)19/h2-5,10H,6-9H2,1H3/t10-,14+/m1/s1.
What are the key properties of (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one?
(1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-methyl-1-(2-nitrophenyl)-8-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 70306149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).