1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21N3O2 — CID 102677871

IUPAC1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCC2CNCC21
InChIInChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-7-3-5-13-9-16-10-15(13)17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3
InChIKeyZOQABRHHSXXIES-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.34
Rot. Bonds3

About 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677871) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677871
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCC2CNCC21
InChIInChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-7-3-5-13-9-16-10-15(13)17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3
InChIKeyZOQABRHHSXXIES-UHFFFAOYSA-N
XLogP2.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678797
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677891
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
CID 66182931
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677871) is 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(c1cccc([N+](=O)[O-])c1)N1CCCC2CNCC21.
What is the InChIKey of 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZOQABRHHSXXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(12-4-2-6-14(8-12)18(19)20)17-7-3-5-13-9-16-10-15(13)17/h2,4,6,8,11,13,15-16H,3,5,7,9-10H2,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 275.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).