2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid

C13H15IN2O5 — CID 66066627

IUPAC2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15IN2O5/c14-9-1-2-11(12(7-9)16(19)20)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18)
InChIKeyUCGZBINBVKUVMM-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid

2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid (PubChem CID 66066627) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
PubChem CID66066627
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Name2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15IN2O5/c14-9-1-2-11(12(7-9)16(19)20)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18)
InChIKeyUCGZBINBVKUVMM-UHFFFAOYSA-N
XLogP2.27
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
CID 66080541
2-[1-(2-carbamoyl-4-fluorophenyl)piperidin-4-yl]oxyacetic acid
CID 63902966
2-[1-(4-iodobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869906

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid (CID 66066627) is 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is UCGZBINBVKUVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c14-9-1-2-11(12(7-9)16(19)20)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18).
What are the key properties of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid?
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 406.18 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 66066627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).