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

C14H18ClN3O2 — CID 102681499

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCCC3CNCC32)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c15-13-6-12(18(19)20)4-3-11(13)9-17-5-1-2-10-7-16-8-14(10)17/h3-4,6,10,14,16H,1-2,5,7-9H2
InChIKeyJEONXLNVFGCCSU-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.43
Rot. Bonds3

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

1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681499) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681499
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCCC3CNCC32)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c15-13-6-12(18(19)20)4-3-11(13)9-17-5-1-2-10-7-16-8-14(10)17/h3-4,6,10,14,16H,1-2,5,7-9H2
InChIKeyJEONXLNVFGCCSU-UHFFFAOYSA-N
XLogP2.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.43
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

[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681930
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681499) is 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1ccc(CN2CCCC3CNCC32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JEONXLNVFGCCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-13-6-12(18(19)20)4-3-11(13)9-17-5-1-2-10-7-16-8-14(10)17/h3-4,6,10,14,16H,1-2,5,7-9H2.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 295.77 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).