2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone

C13H12F2N2O3 — CID 115736182

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC2CCC1C2
InChIInChI=1S/C13H12F2N2O3/c14-10-5-12(17(19)20)11(15)4-9(10)13(18)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6H2
InChIKeyDIBASIUWJOISNB-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.50
Rot. Bonds2

About 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone (PubChem CID 115736182) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
PubChem CID115736182
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC2CCC1C2
InChIInChI=1S/C13H12F2N2O3/c14-10-5-12(17(19)20)11(15)4-9(10)13(18)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6H2
InChIKeyDIBASIUWJOISNB-UHFFFAOYSA-N
XLogP2.50
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.50
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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Related Compounds

(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
CID 62174221
(5-amino-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159561
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
CID 65372148
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone (CID 115736182) is 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone is O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone?
The InChIKey is DIBASIUWJOISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-10-5-12(17(19)20)11(15)4-9(10)13(18)16-6-7-1-2-8(16)3-7/h4-5,7-8H,1-3,6H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone has a molecular weight of 282.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 115736182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).