N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C13H13F2N3O3 — CID 81308396

IUPACN-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CC2CCC1N2
InChIInChI=1S/C13H13F2N3O3/c14-6-3-9(15)12(11(4-6)18(20)21)17-13(19)8-5-7-1-2-10(8)16-7/h3-4,7-8,10,16H,1-2,5H2,(H,17,19)
InChIKeyOHBZMAUOIKZZKP-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.95
Rot. Bonds3

About N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 81308396) has the molecular formula C13H13F2N3O3 and a molecular weight of 297.26 g/mol. Its IUPAC name is N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID81308396
Molecular FormulaC13H13F2N3O3
Molecular Weight297.26 g/mol
Exact Mass297.09
IUPAC NameN-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CC2CCC1N2
InChIInChI=1S/C13H13F2N3O3/c14-6-3-9(15)12(11(4-6)18(20)21)17-13(19)8-5-7-1-2-10(8)16-7/h3-4,7-8,10,16H,1-2,5H2,(H,17,19)
InChIKeyOHBZMAUOIKZZKP-UHFFFAOYSA-N
XLogP1.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

N-(2,3,5,6-tetrafluorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 107641674
N-(2,5-dimethyl-4-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 103145425
3-amino-N-(2,4-difluoro-6-nitrophenyl)cyclopentane-1-carboxamide
CID 81310802
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2-amino-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 81310994
N-(2,4-difluoro-6-nitrophenyl)azetidin-3-amine
CID 81309875
2-amino-N-(2,4-difluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309738
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-hydroxyethyl N-(2,4-difluoro-6-nitrophenyl)carbamate
CID 81312067
2-bromo-N-(2,4-difluoro-6-nitrophenyl)-3-methylbutanamide
CID 81309901
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
CID 81304503
N-(2,4-difluoro-6-nitrophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 81311633

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 81308396) is N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1c(F)cc(F)cc1[N+](=O)[O-])C1CC2CCC1N2.
What is the InChIKey of N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OHBZMAUOIKZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3/c14-6-3-9(15)12(11(4-6)18(20)21)17-13(19)8-5-7-1-2-10(8)16-7/h3-4,7-8,10,16H,1-2,5H2,(H,17,19).
What are the key properties of N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 297.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluoro-6-nitrophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 81308396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).