3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine

C13H17IN2O3 — CID 133274314

IUPAC3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
SMILESCCOC1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17IN2O3/c1-2-19-11-4-3-7-15(9-11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyKYBNEBOTYUAKTR-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.20
Rot. Bonds4

About 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine

3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine (PubChem CID 133274314) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
PubChem CID133274314
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
SMILESCCOC1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17IN2O3/c1-2-19-11-4-3-7-15(9-11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyKYBNEBOTYUAKTR-UHFFFAOYSA-N
XLogP3.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
CID 133274264
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
1-(2-nitrophenyl)-3-phenylmethoxypiperidine
CID 166130248
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964438
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine?
The IUPAC name of 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine (CID 133274314) is 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine.
What is the SMILES notation for 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine?
The canonical SMILES for 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine is CCOC1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine?
The InChIKey is KYBNEBOTYUAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-2-19-11-4-3-7-15(9-11)12-6-5-10(14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine?
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine has a molecular weight of 376.19 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine is sourced from PubChem (CID 133274314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).