2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

C13H15N3O3 — CID 116980140

IUPAC2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCOc1ccc(OC)c(C2CN(CC#N)C(=O)N2)c1
InChIInChI=1S/C13H15N3O3/c1-18-9-3-4-12(19-2)10(7-9)11-8-16(6-5-14)13(17)15-11/h3-4,7,11H,6,8H2,1-2H3,(H,15,17)
InChIKeyUMEVYLPAKNTOAP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (PubChem CID 116980140) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
PubChem CID116980140
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCOc1ccc(OC)c(C2CN(CC#N)C(=O)N2)c1
InChIInChI=1S/C13H15N3O3/c1-18-9-3-4-12(19-2)10(7-9)11-8-16(6-5-14)13(17)15-11/h3-4,7,11H,6,8H2,1-2H3,(H,15,17)
InChIKeyUMEVYLPAKNTOAP-UHFFFAOYSA-N
XLogP1.29
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980156
2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980138
2-[4-(3-fluoro-4-methoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980141
2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
1-(3-aminopropyl)-4-(5-fluoro-2-methoxyphenyl)imidazolidin-2-one
CID 116978550
4-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypropyl)imidazolidin-2-one
CID 116979431
(4R)-4-(2,5-dimethoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184283
(1S,5R)-6-(2,5-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607025
1-(3-hydroxypropyl)-4-(2-methoxyphenyl)imidazolidin-2-one
CID 116979454
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004681
2-[4-(4-ethylsulfanylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980185
3-(2,5-dimethoxyphenyl)-7-methyl-1,4-thiazepane 1-oxide
CID 66224688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (CID 116980140) is 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is COc1ccc(OC)c(C2CN(CC#N)C(=O)N2)c1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The InChIKey is UMEVYLPAKNTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-9-3-4-12(19-2)10(7-9)11-8-16(6-5-14)13(17)15-11/h3-4,7,11H,6,8H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 116980140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).