4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile

C16H18IN3O3 — CID 10320304

IUPAC4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO
InChIInChI=1S/C16H18IN3O3/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyGKBQAPYXYXCJAS-UHFFFAOYSA-N
MW427.24 g/mol
LogP2.48
Rot. Bonds5

About 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile

4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile (PubChem CID 10320304) has the molecular formula C16H18IN3O3 and a molecular weight of 427.24 g/mol. Its IUPAC name is 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile
PubChem CID10320304
Molecular FormulaC16H18IN3O3
Molecular Weight427.24 g/mol
Exact Mass427.04
IUPAC Name4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO
InChIInChI=1S/C16H18IN3O3/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
InChIKeyGKBQAPYXYXCJAS-UHFFFAOYSA-N
XLogP2.48
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile?
The IUPAC name of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile (CID 10320304) is 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile.
What is the SMILES notation for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile?
The canonical SMILES for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=O)N1CCCCO.
What is the InChIKey of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile?
The InChIKey is GKBQAPYXYXCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O3/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile?
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile has a molecular weight of 427.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-iodobenzonitrile is sourced from PubChem (CID 10320304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).