1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol

C12H15IN2O3 — CID 113343726

IUPAC1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H15IN2O3/c1-12(16)5-2-6-14(8-12)9-3-4-11(15(17)18)10(13)7-9/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyWZRTUTLOZLHFLP-UHFFFAOYSA-N
MW362.17 g/mol
LogP2.55
Rot. Bonds2

About 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol

1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol (PubChem CID 113343726) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
PubChem CID113343726
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(I)c2)C1
InChIInChI=1S/C12H15IN2O3/c1-12(16)5-2-6-14(8-12)9-3-4-11(15(17)18)10(13)7-9/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyWZRTUTLOZLHFLP-UHFFFAOYSA-N
XLogP2.55
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.55
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'}

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Related Compounds

1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1-[4-(3-hydroxy-3-methylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 115871453
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
1-[3-(chloromethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 114057879
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol (CID 113343726) is 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol is CC1(O)CCCN(c2ccc([N+](=O)[O-])c(I)c2)C1.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol?
The InChIKey is WZRTUTLOZLHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-12(16)5-2-6-14(8-12)9-3-4-11(15(17)18)10(13)7-9/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol?
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol has a molecular weight of 362.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 113343726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).