3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline

C14H19N3O2 — CID 82753181

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
SMILESNc1cc(N2CCC3CCCCC32)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O2/c15-11-7-12(9-13(8-11)17(18)19)16-6-5-10-3-1-2-4-14(10)16/h7-10,14H,1-6,15H2
InChIKeyBEMQWUWMVCWJOY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.95
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline (PubChem CID 82753181) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
PubChem CID82753181
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
SMILESNc1cc(N2CCC3CCCCC32)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O2/c15-11-7-12(9-13(8-11)17(18)19)16-6-5-10-3-1-2-4-14(10)16/h7-10,14H,1-6,15H2
InChIKeyBEMQWUWMVCWJOY-UHFFFAOYSA-N
XLogP2.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395
3-(2-ethylpiperidin-1-yl)-5-nitroaniline
CID 80776239
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
CID 60874806
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
CID 80810846
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
CID 80730850
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzamide
CID 82751006
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline (CID 82753181) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline is Nc1cc(N2CCC3CCCCC32)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline?
The InChIKey is BEMQWUWMVCWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-11-7-12(9-13(8-11)17(18)19)16-6-5-10-3-1-2-4-14(10)16/h7-10,14H,1-6,15H2.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline has a molecular weight of 261.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline is sourced from PubChem (CID 82753181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).