[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate

C11H12IN3O4 — CID 118679259

IUPAC[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
SMILESNC(=O)OCC1=NOC(COc2ccncc2I)C1
InChIInChI=1S/C11H12IN3O4/c12-9-4-14-2-1-10(9)17-6-8-3-7(15-19-8)5-18-11(13)16/h1-2,4,8H,3,5-6H2,(H2,13,16)
InChIKeyALDNNNYGFKNNFP-UHFFFAOYSA-N
MW377.14 g/mol
LogP1.31
Rot. Bonds5

About [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate

[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate (PubChem CID 118679259) has the molecular formula C11H12IN3O4 and a molecular weight of 377.14 g/mol. Its IUPAC name is [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
PubChem CID118679259
Molecular FormulaC11H12IN3O4
Molecular Weight377.14 g/mol
Exact Mass376.99
IUPAC Name[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
SMILESNC(=O)OCC1=NOC(COc2ccncc2I)C1
InChIInChI=1S/C11H12IN3O4/c12-9-4-14-2-1-10(9)17-6-8-3-7(15-19-8)5-18-11(13)16/h1-2,4,8H,3,5-6H2,(H2,13,16)
InChIKeyALDNNNYGFKNNFP-UHFFFAOYSA-N
XLogP1.31
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The IUPAC name of [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate (CID 118679259) is [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate.
What is the SMILES notation for [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The canonical SMILES for [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate is NC(=O)OCC1=NOC(COc2ccncc2I)C1.
What is the InChIKey of [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
The InChIKey is ALDNNNYGFKNNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O4/c12-9-4-14-2-1-10(9)17-6-8-3-7(15-19-8)5-18-11(13)16/h1-2,4,8H,3,5-6H2,(H2,13,16).
What are the key properties of [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate?
[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate has a molecular weight of 377.14 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate is sourced from PubChem (CID 118679259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).