3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine

C13H17N3O2 — CID 80837421

IUPAC3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NC2CC3CCC2C3)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c14-10-5-11(7-12(6-10)16(17)18)15-13-4-8-1-2-9(13)3-8/h5-9,13,15H,1-4,14H2
InChIKeyIVBUAJQGLJGIJX-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.78
Rot. Bonds3

About 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine

3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80837421) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
PubChem CID80837421
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NC2CC3CCC2C3)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O2/c14-10-5-11(7-12(6-10)16(17)18)15-13-4-8-1-2-9(13)3-8/h5-9,13,15H,1-4,14H2
InChIKeyIVBUAJQGLJGIJX-UHFFFAOYSA-N
XLogP2.78
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80777740
N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 106493267
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
3-N-(3-ethyl-2-methylcyclopentyl)-5-nitrobenzene-1,3-diamine
CID 80841387
N-(3-hydrazinyl-5-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80926792
1-N-(2-bicyclo[2.2.1]heptanyl)-4-ethylbenzene-1,3-diamine
CID 114245694
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293
3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
CID 104713705
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine (CID 80837421) is 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine is Nc1cc(NC2CC3CCC2C3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is IVBUAJQGLJGIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-5-11(7-12(6-10)16(17)18)15-13-4-8-1-2-9(13)3-8/h5-9,13,15H,1-4,14H2.
What are the key properties of 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine?
3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 247.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80837421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).