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

C13H16N4O4 — CID 102683457

IUPAC6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(N2CC3CCCNC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c18-16(19)10-3-4-12(13(6-10)17(20)21)15-7-9-2-1-5-14-11(9)8-15/h3-4,6,9,11,14H,1-2,5,7-8H2
InChIKeyVMPNIJANVOLISR-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.69
Rot. Bonds3

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

6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683457) has the molecular formula C13H16N4O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683457
Molecular FormulaC13H16N4O4
Molecular Weight292.29 g/mol
Exact Mass292.12
IUPAC Name6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(N2CC3CCCNC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4/c18-16(19)10-3-4-12(13(6-10)17(20)21)15-7-9-2-1-5-14-11(9)8-15/h3-4,6,9,11,14H,1-2,5,7-8H2
InChIKeyVMPNIJANVOLISR-UHFFFAOYSA-N
XLogP1.69
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
CID 11484581
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102680252
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(4aS,7aS)-6-(5-chloro-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683838
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683457) is 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1ccc(N2CC3CCCNC3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VMPNIJANVOLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-16(19)10-3-4-12(13(6-10)17(20)21)15-7-9-2-1-5-14-11(9)8-15/h3-4,6,9,11,14H,1-2,5,7-8H2.
What are the key properties of 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 292.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).