N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C12H12F2N2O3 — CID 80721354

IUPACN-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NC1CC2CCC1O2
InChIInChI=1S/C12H12F2N2O3/c13-7-2-3-9(16(17)18)12(11(7)14)15-8-5-6-1-4-10(8)19-6/h2-3,6,8,10,15H,1,4-5H2
InChIKeyOIEPIBRUHRZZSC-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.60
Rot. Bonds3

About N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80721354) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80721354
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC NameN-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NC1CC2CCC1O2
InChIInChI=1S/C12H12F2N2O3/c13-7-2-3-9(16(17)18)12(11(7)14)15-8-5-6-1-4-10(8)19-6/h2-3,6,8,10,15H,1,4-5H2
InChIKeyOIEPIBRUHRZZSC-UHFFFAOYSA-N
XLogP2.60
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80721354) is N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is O=[N+]([O-])c1ccc(F)c(F)c1NC1CC2CCC1O2.
What is the InChIKey of N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is OIEPIBRUHRZZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-7-2-3-9(16(17)18)12(11(7)14)15-8-5-6-1-4-10(8)19-6/h2-3,6,8,10,15H,1,4-5H2.
What are the key properties of N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 270.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80721354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).