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

C13H15N3O5 — CID 80715886

IUPACN-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(CNC2CC3CCC2O3)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c17-15(18)9-2-1-8(12(5-9)16(19)20)7-14-11-6-10-3-4-13(11)21-10/h1-2,5,10-11,13-14H,3-4,6-7H2
InChIKeyRSJKEPOZJVCTOY-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.91
Rot. Bonds5

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

N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80715886) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80715886
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESO=[N+]([O-])c1ccc(CNC2CC3CCC2O3)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c17-15(18)9-2-1-8(12(5-9)16(19)20)7-14-11-6-10-3-4-13(11)21-10/h1-2,5,10-11,13-14H,3-4,6-7H2
InChIKeyRSJKEPOZJVCTOY-UHFFFAOYSA-N
XLogP1.91
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.91
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

N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715159
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80609434
N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 104854320
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80715886) is N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is O=[N+]([O-])c1ccc(CNC2CC3CCC2O3)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is RSJKEPOZJVCTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-15(18)9-2-1-8(12(5-9)16(19)20)7-14-11-6-10-3-4-13(11)21-10/h1-2,5,10-11,13-14H,3-4,6-7H2.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 293.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).