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

C13H16BrN3O2 — CID 102683978

IUPAC(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16BrN3O2/c14-10-3-4-12(17(18)19)13(6-10)16-7-9-2-1-5-15-11(9)8-16/h3-4,6,9,11,15H,1-2,5,7-8H2/t9-,11+/m0/s1
InChIKeyDCEHXUGEJSKWQO-GXSJLCMTSA-N
MW326.19 g/mol
LogP2.55
Rot. Bonds2

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

(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683978) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683978
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H16BrN3O2/c14-10-3-4-12(17(18)19)13(6-10)16-7-9-2-1-5-15-11(9)8-16/h3-4,6,9,11,15H,1-2,5,7-8H2/t9-,11+/m0/s1
InChIKeyDCEHXUGEJSKWQO-GXSJLCMTSA-N
XLogP2.55
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.55
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 (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949
6-(3-ethoxy-4-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683596
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683838
1-(3-iodo-4-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 106493393
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
3-cyclohexyl-1-(2,5-dibromophenyl)-1,4-diazepane
CID 64943616
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
(1S,4S)-2-(5-bromo-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 153336540
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683978) is (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1ccc(Br)cc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is DCEHXUGEJSKWQO-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-10-3-4-12(17(18)19)13(6-10)16-7-9-2-1-5-15-11(9)8-16/h3-4,6,9,11,15H,1-2,5,7-8H2/t9-,11+/m0/s1.
What are the key properties of (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 326.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).