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

C12H15N3O4 — CID 102679582

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H15N3O4/c16-12(10-3-4-11(19-10)15(17)18)14-6-8-2-1-5-13-9(8)7-14/h3-4,8-9,13H,1-2,5-7H2/t8-,9+/m0/s1
InChIKeyKYNBSJXHYZKLMT-DTWKUNHWSA-N
MW265.27 g/mol
LogP1.01
Rot. Bonds2

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

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 102679582) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID102679582
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H15N3O4/c16-12(10-3-4-11(19-10)15(17)18)14-6-8-2-1-5-13-9(8)7-14/h3-4,8-9,13H,1-2,5-7H2/t8-,9+/m0/s1
InChIKeyKYNBSJXHYZKLMT-DTWKUNHWSA-N
XLogP1.01
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
CID 102679816
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(4-methyl-3-nitrophenyl)methanone
CID 102680092
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]-(2-methyl-4-nitrophenyl)methanone
CID 102679895
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102679572
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[(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
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 102680033
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone
CID 68601440
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119636056
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912

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]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone (CID 102679582) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)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]-(5-nitrofuran-2-yl)methanone?
The InChIKey is KYNBSJXHYZKLMT-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(10-3-4-11(19-10)15(17)18)14-6-8-2-1-5-13-9(8)7-14/h3-4,8-9,13H,1-2,5-7H2/t8-,9+/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]-(5-nitrofuran-2-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 265.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 102679582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).