8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C13H15IN2O3 — CID 106494482

IUPAC8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1ccc(N2C3CCC2CC(O)C3)cc1I
InChIInChI=1S/C13H15IN2O3/c14-12-7-10(3-4-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9,11,17H,1-2,5-6H2
InChIKeyPCAKUCZBUDOXNP-UHFFFAOYSA-N
MW374.18 g/mol
LogP2.69
Rot. Bonds2

About 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 106494482) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID106494482
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1ccc(N2C3CCC2CC(O)C3)cc1I
InChIInChI=1S/C13H15IN2O3/c14-12-7-10(3-4-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9,11,17H,1-2,5-6H2
InChIKeyPCAKUCZBUDOXNP-UHFFFAOYSA-N
XLogP2.69
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-nitrophenyl]ethanone
CID 104613648
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
8-(6-amino-5-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 79816393
8-(6-amino-3-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 80845453
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine
CID 114221419
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
(3-fluoro-4-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762184

Frequently Asked Questions

What is the IUPAC name of 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 106494482) is 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol is O=[N+]([O-])c1ccc(N2C3CCC2CC(O)C3)cc1I.
What is the InChIKey of 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is PCAKUCZBUDOXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c14-12-7-10(3-4-13(12)16(18)19)15-8-1-2-9(15)6-11(17)5-8/h3-4,7-9,11,17H,1-2,5-6H2.
What are the key properties of 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 374.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 106494482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).