8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one

C13H13ClN2O3 — CID 107812145

IUPAC8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O3/c14-12-4-3-10(7-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9H,1-2,5-6H2
InChIKeyNIHJTQMBJOYHQG-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.95
Rot. Bonds2

About 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 107812145) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID107812145
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O3/c14-12-4-3-10(7-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9H,1-2,5-6H2
InChIKeyNIHJTQMBJOYHQG-UHFFFAOYSA-N
XLogP2.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.95
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

9-(3,4-dichlorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713577
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739931
8-(3,5-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738555
9-(3-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62712878
(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
CID 87083229
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
CID 87082924
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
CID 107812165
(1R,8R,9S,13R)-11-(4-chloro-3-nitrophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7313393
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
CID 58226650

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 107812145) is 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NIHJTQMBJOYHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-12-4-3-10(7-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 280.71 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 107812145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).