2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol

C13H17IN2O3 — CID 66095148

IUPAC2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCCC(CCO)C2)c(I)c1
InChIInChI=1S/C13H17IN2O3/c14-12-8-11(16(18)19)3-4-13(12)15-6-1-2-10(9-15)5-7-17/h3-4,8,10,17H,1-2,5-7,9H2
InChIKeySKIKPAHKIJJWNW-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol

2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol (PubChem CID 66095148) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
PubChem CID66095148
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1ccc(N2CCCC(CCO)C2)c(I)c1
InChIInChI=1S/C13H17IN2O3/c14-12-8-11(16(18)19)3-4-13(12)15-6-1-2-10(9-15)5-7-17/h3-4,8,10,17H,1-2,5-7,9H2
InChIKeySKIKPAHKIJJWNW-UHFFFAOYSA-N
XLogP2.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
CID 66101076
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
CID 114796849
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
2-[3-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzaldehyde
CID 114054274
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
2-[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 62912136
4-amino-3-[3-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 107226922
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol?
The IUPAC name of 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol (CID 66095148) is 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol is O=[N+]([O-])c1ccc(N2CCCC(CCO)C2)c(I)c1.
What is the InChIKey of 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol?
The InChIKey is SKIKPAHKIJJWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c14-12-8-11(16(18)19)3-4-13(12)15-6-1-2-10(9-15)5-7-17/h3-4,8,10,17H,1-2,5-7,9H2.
What are the key properties of 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol?
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol has a molecular weight of 376.19 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol is sourced from PubChem (CID 66095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).