5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H15N3O3 — CID 66393248

IUPAC5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N3O3/c13-11-5-8(15(16)17)1-4-12(11)14-6-9-2-3-10(7-14)18-9/h1,4-5,9-10H,2-3,6-7,13H2
InChIKeyRHCAQKOIYOZLQH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.54
Rot. Bonds2

About 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66393248) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66393248
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1cc([N+](=O)[O-])ccc1N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N3O3/c13-11-5-8(15(16)17)1-4-12(11)14-6-9-2-3-10(7-14)18-9/h1,4-5,9-10H,2-3,6-7,13H2
InChIKeyRHCAQKOIYOZLQH-UHFFFAOYSA-N
XLogP1.54
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
2-(4-methylsulfanylpiperidin-1-yl)-5-nitroaniline
CID 114236661
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 115469103
4-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 104712099
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
3-[2-chloro-6-(4-nitrophenyl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 86665885
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
CID 62506807

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66393248) is 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1cc([N+](=O)[O-])ccc1N1CC2CCC(C1)O2.
What is the InChIKey of 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is RHCAQKOIYOZLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-11-5-8(15(16)17)1-4-12(11)14-6-9-2-3-10(7-14)18-9/h1,4-5,9-10H,2-3,6-7,13H2.
What are the key properties of 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 249.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66393248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).