2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

C17H23N3O3 — CID 71996360

IUPAC2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESCOc1cc(N2CC3CN4CCCCC4C3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-23-17-8-13(5-6-16(17)20(21)22)19-10-12-9-18-7-3-2-4-15(18)14(12)11-19/h5-6,8,12,14-15H,2-4,7,9-11H2,1H3
InChIKeyDAZGMCGHBZIPNQ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.52
Rot. Bonds3

About 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (PubChem CID 71996360) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
PubChem CID71996360
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESCOc1cc(N2CC3CN4CCCCC4C3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O3/c1-23-17-8-13(5-6-16(17)20(21)22)19-10-12-9-18-7-3-2-4-15(18)14(12)11-19/h5-6,8,12,14-15H,2-4,7,9-11H2,1H3
InChIKeyDAZGMCGHBZIPNQ-UHFFFAOYSA-N
XLogP2.52
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
CID 125131031
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The IUPAC name of 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (CID 71996360) is 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The canonical SMILES for 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is COc1cc(N2CC3CN4CCCCC4C3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The InChIKey is DAZGMCGHBZIPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-23-17-8-13(5-6-16(17)20(21)22)19-10-12-9-18-7-3-2-4-15(18)14(12)11-19/h5-6,8,12,14-15H,2-4,7,9-11H2,1H3.
What are the key properties of 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine has a molecular weight of 317.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is sourced from PubChem (CID 71996360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).