1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea

C9H19IN2O3 — CID 139309946

IUPAC1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea
SMILESCCC(C)(C)OCC(O)CNC(=O)NI
InChIInChI=1S/C9H19IN2O3/c1-4-9(2,3)15-6-7(13)5-11-8(14)12-10/h7,13H,4-6H2,1-3H3,(H2,11,12,14)
InChIKeyIJTIIRYQHONCMR-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.20
Rot. Bonds6

About 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea

1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea (PubChem CID 139309946) has the molecular formula C9H19IN2O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea
PubChem CID139309946
Molecular FormulaC9H19IN2O3
Molecular Weight330.17 g/mol
Exact Mass330.04
IUPAC Name1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea
SMILESCCC(C)(C)OCC(O)CNC(=O)NI
InChIInChI=1S/C9H19IN2O3/c1-4-9(2,3)15-6-7(13)5-11-8(14)12-10/h7,13H,4-6H2,1-3H3,(H2,11,12,14)
InChIKeyIJTIIRYQHONCMR-UHFFFAOYSA-N
XLogP1.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea?
The IUPAC name of 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea (CID 139309946) is 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea is CCC(C)(C)OCC(O)CNC(=O)NI.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea?
The InChIKey is IJTIIRYQHONCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19IN2O3/c1-4-9(2,3)15-6-7(13)5-11-8(14)12-10/h7,13H,4-6H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea?
1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea has a molecular weight of 330.17 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylbutan-2-yloxy)propyl]-3-iodourea is sourced from PubChem (CID 139309946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).