N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C12H13N3O5 — CID 80611481

IUPACN-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC2O3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c16-14(17)7-1-3-9(11(5-7)15(18)19)13-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12-13H,2,4,6H2
InChIKeyZWBJXTGXCZHLFP-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.23
Rot. Bonds4

About N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80611481) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80611481
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC NameN-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(NC2CC3CCC2O3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O5/c16-14(17)7-1-3-9(11(5-7)15(18)19)13-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12-13H,2,4,6H2
InChIKeyZWBJXTGXCZHLFP-UHFFFAOYSA-N
XLogP2.23
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749479
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80611481) is N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is O=[N+]([O-])c1ccc(NC2CC3CCC2O3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is ZWBJXTGXCZHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-14(17)7-1-3-9(11(5-7)15(18)19)13-10-6-8-2-4-12(10)20-8/h1,3,5,8,10,12-13H,2,4,6H2.
What are the key properties of N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 279.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).