1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine

C13H17IN2O3 — CID 114221419

IUPAC1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])c(I)c2)C(C)C1
InChIInChI=1S/C13H17IN2O3/c1-9-7-11(19-2)5-6-15(9)10-3-4-13(16(17)18)12(14)8-10/h3-4,8-9,11H,5-7H2,1-2H3
InChIKeyZRZDLRYMBWSIAP-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.20
Rot. Bonds3

About 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine

1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine (PubChem CID 114221419) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine.

Molecular Properties

Compound Name1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine
PubChem CID114221419
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine
SMILESCOC1CCN(c2ccc([N+](=O)[O-])c(I)c2)C(C)C1
InChIInChI=1S/C13H17IN2O3/c1-9-7-11(19-2)5-6-15(9)10-3-4-13(16(17)18)12(14)8-10/h3-4,8-9,11H,5-7H2,1-2H3
InChIKeyZRZDLRYMBWSIAP-UHFFFAOYSA-N
XLogP3.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

(3aS,6aS)-1-(3-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 106493383
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
8-(3-iodo-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 106494482
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-(3-iodo-4-nitrophenyl)pyrrolidine-3,4-diol
CID 106670917
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
1-(3-iodo-4-nitrophenyl)-3,3-dimethylpyrrolidine
CID 103704702
2,3-dimethyl-1-(3-methyl-4-nitrophenyl)pyrrolidine
CID 133357701
1-(3-iodo-4-nitrophenyl)-4-propan-2-ylpiperazine
CID 47279827
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine?
The IUPAC name of 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine (CID 114221419) is 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine.
What is the SMILES notation for 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine?
The canonical SMILES for 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine is COC1CCN(c2ccc([N+](=O)[O-])c(I)c2)C(C)C1.
What is the InChIKey of 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine?
The InChIKey is ZRZDLRYMBWSIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-9-7-11(19-2)5-6-15(9)10-3-4-13(16(17)18)12(14)8-10/h3-4,8-9,11H,5-7H2,1-2H3.
What are the key properties of 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine?
1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine has a molecular weight of 376.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-nitrophenyl)-4-methoxy-2-methylpiperidine is sourced from PubChem (CID 114221419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).