3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol

C15H20N2O4 — CID 75374166

IUPAC3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cc(N2CC3CCCC(C2)C3O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-21-14-7-12(5-6-13(14)17(19)20)16-8-10-3-2-4-11(9-16)15(10)18/h5-7,10-11,15,18H,2-4,8-9H2,1H3
InChIKeyZVCCRXBJGMCPCA-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.20
Rot. Bonds3

About 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol

3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 75374166) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID75374166
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1cc(N2CC3CCCC(C2)C3O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-21-14-7-12(5-6-13(14)17(19)20)16-8-10-3-2-4-11(9-16)15(10)18/h5-7,10-11,15,18H,2-4,8-9H2,1H3
InChIKeyZVCCRXBJGMCPCA-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
CID 71996360
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
4-chloro-2-methoxy-1-nitrobenzene;1-(3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone;1-[3-(3-methoxy-4-nitrophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 159574028
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
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-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 75374166) is 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol is COc1cc(N2CC3CCCC(C2)C3O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is ZVCCRXBJGMCPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-14-7-12(5-6-13(14)17(19)20)16-8-10-3-2-4-11(9-16)15(10)18/h5-7,10-11,15,18H,2-4,8-9H2,1H3.
What are the key properties of 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol?
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 292.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 75374166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).