[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone

C14H17N3O3 — CID 102679816

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H17N3O3/c18-14(11-5-1-2-6-13(11)17(19)20)16-8-10-4-3-7-15-12(10)9-16/h1-2,5-6,10,12,15H,3-4,7-9H2/t10-,12+/m0/s1
InChIKeyAHFODWFDBITOII-CMPLNLGQSA-N
MW275.31 g/mol
LogP1.42
Rot. Bonds2

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone (PubChem CID 102679816) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
PubChem CID102679816
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H17N3O3/c18-14(11-5-1-2-6-13(11)17(19)20)16-8-10-4-3-7-15-12(10)9-16/h1-2,5-6,10,12,15H,3-4,7-9H2/t10-,12+/m0/s1
InChIKeyAHFODWFDBITOII-CMPLNLGQSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.42
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'}

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Related Compounds

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102680252
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 166288894
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(4-methyl-3-nitrophenyl)methanone
CID 102680092
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102679572
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyl-4-nitrophenyl)methanone
CID 102679895
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
CID 102679582
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 102679914
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromo-2-fluorophenyl)methanone
CID 107956331
6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678475

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone (CID 102679816) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone?
The InChIKey is AHFODWFDBITOII-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-14(11-5-1-2-6-13(11)17(19)20)16-8-10-4-3-7-15-12(10)9-16/h1-2,5-6,10,12,15H,3-4,7-9H2/t10-,12+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone has a molecular weight of 275.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 102679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).