[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea

C16H20IN3O2 — CID 175192701

IUPAC[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea
SMILESCC1(C)C(NC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1
InChIInChI=1S/C16H20IN3O2/c1-15(2)12(20-14(19)21)16(3,4)13(15)22-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H3,19,20,21)
InChIKeyCIKRUZSKZQGWNJ-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.01
Rot. Bonds3

About [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea

[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea (PubChem CID 175192701) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea.

Molecular Properties

Compound Name[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea
PubChem CID175192701
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Name[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea
SMILESCC1(C)C(NC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1
InChIInChI=1S/C16H20IN3O2/c1-15(2)12(20-14(19)21)16(3,4)13(15)22-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H3,19,20,21)
InChIKeyCIKRUZSKZQGWNJ-UHFFFAOYSA-N
XLogP3.01
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea?
The IUPAC name of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea (CID 175192701) is [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea.
What is the SMILES notation for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea?
The canonical SMILES for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea is CC1(C)C(NC(N)=O)C(C)(C)C1Oc1ccc(C#N)c(I)c1.
What is the InChIKey of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea?
The InChIKey is CIKRUZSKZQGWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-15(2)12(20-14(19)21)16(3,4)13(15)22-10-6-5-9(8-18)11(17)7-10/h5-7,12-13H,1-4H3,(H3,19,20,21).
What are the key properties of [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea?
[3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea has a molecular weight of 413.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyano-3-iodophenoxy)-2,2,4,4-tetramethylcyclobutyl]urea is sourced from PubChem (CID 175192701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).