9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one

C14H16N2O3 — CID 62712878

IUPAC9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c17-14-8-11-4-1-5-12(9-14)15(11)10-3-2-6-13(7-10)16(18)19/h2-3,6-7,11-12H,1,4-5,8-9H2
InChIKeyNSRGMKKJDXEBGL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.69
Rot. Bonds2

About 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62712878) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62712878
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)N2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O3/c17-14-8-11-4-1-5-12(9-14)15(11)10-3-2-6-13(7-10)16(18)19/h2-3,6-7,11-12H,1,4-5,8-9H2
InChIKeyNSRGMKKJDXEBGL-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
N-ethyl-8-(3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62738604
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
9-(3,4-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713577
9-(3-bromo-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55203287
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
6-chloro-1-cyclopropyl-3-(3-nitrophenyl)pyrimidine-2,4-dione
CID 59717115
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191

Frequently Asked Questions

What is the IUPAC name of 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 62712878) is 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)N2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is NSRGMKKJDXEBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-14-8-11-4-1-5-12(9-14)15(11)10-3-2-6-13(7-10)16(18)19/h2-3,6-7,11-12H,1,4-5,8-9H2.
What are the key properties of 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 260.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).