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

C15H19N3O3 — CID 102679498

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC3CNCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10-7-11(4-5-13(10)18(20)21)15(19)17-6-2-3-12-8-16-9-14(12)17/h4-5,7,12,14,16H,2-3,6,8-9H2,1H3
InChIKeyLVGZNJFDFNATBQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.73
Rot. Bonds2

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone (PubChem CID 102679498) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
PubChem CID102679498
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC3CNCC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10-7-11(4-5-13(10)18(20)21)15(19)17-6-2-3-12-8-16-9-14(12)17/h4-5,7,12,14,16H,2-3,6,8-9H2,1H3
InChIKeyLVGZNJFDFNATBQ-UHFFFAOYSA-N
XLogP1.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone (CID 102679498) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCCC3CNCC32)ccc1[N+](=O)[O-].
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is LVGZNJFDFNATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-7-11(4-5-13(10)18(20)21)15(19)17-6-2-3-12-8-16-9-14(12)17/h4-5,7,12,14,16H,2-3,6,8-9H2,1H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 289.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 102679498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).