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

C14H19N3O2 — CID 102678475

IUPAC6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccccc1CN1CC2CCCNC2C1
InChIInChI=1S/C14H19N3O2/c18-17(19)14-6-2-1-4-12(14)9-16-8-11-5-3-7-15-13(11)10-16/h1-2,4,6,11,13,15H,3,5,7-10H2
InChIKeyJZBMEQDLOLOZKJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds3

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

6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678475) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678475
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccccc1CN1CC2CCCNC2C1
InChIInChI=1S/C14H19N3O2/c18-17(19)14-6-2-1-4-12(14)9-16-8-11-5-3-7-15-13(11)10-16/h1-2,4,6,11,13,15H,3,5,7-10H2
InChIKeyJZBMEQDLOLOZKJ-UHFFFAOYSA-N
XLogP1.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
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

(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103886958
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-nitrophenyl)methanone
CID 102679816
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713

Frequently Asked Questions

What is the IUPAC name of 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678475) is 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1ccccc1CN1CC2CCCNC2C1.
What is the InChIKey of 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JZBMEQDLOLOZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-17(19)14-6-2-1-4-12(14)9-16-8-11-5-3-7-15-13(11)10-16/h1-2,4,6,11,13,15H,3,5,7-10H2.
What are the key properties of 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 261.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).