2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile

C14H13N3O4 — CID 4881946

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C14H13N3O4/c1-14(12(18)17(5-4-15)13(19)16-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8H,5-7H2,1H3,(H,16,19)
InChIKeyZSGDULYQNMWWLM-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.75
Rot. Bonds2

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile (PubChem CID 4881946) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
PubChem CID4881946
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C14H13N3O4/c1-14(12(18)17(5-4-15)13(19)16-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8H,5-7H2,1H3,(H,16,19)
InChIKeyZSGDULYQNMWWLM-UHFFFAOYSA-N
XLogP0.75
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile (CID 4881946) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile is CC1(c2ccc3c(c2)OCCO3)NC(=O)N(CC#N)C1=O.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The InChIKey is ZSGDULYQNMWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-14(12(18)17(5-4-15)13(19)16-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8H,5-7H2,1H3,(H,16,19).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile has a molecular weight of 287.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 4881946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).