2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

C13H15N3O3 — CID 116980138

IUPAC2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCOc1ccc(C2CN(CC#N)C(=O)N2)cc1OC
InChIInChI=1S/C13H15N3O3/c1-18-11-4-3-9(7-12(11)19-2)10-8-16(6-5-14)13(17)15-10/h3-4,7,10H,6,8H2,1-2H3,(H,15,17)
InChIKeyLBPMFGXAWOSETC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (PubChem CID 116980138) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
PubChem CID116980138
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCOc1ccc(C2CN(CC#N)C(=O)N2)cc1OC
InChIInChI=1S/C13H15N3O3/c1-18-11-4-3-9(7-12(11)19-2)10-8-16(6-5-14)13(17)15-10/h3-4,7,10H,6,8H2,1-2H3,(H,15,17)
InChIKeyLBPMFGXAWOSETC-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (CID 116980138) is 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is COc1ccc(C2CN(CC#N)C(=O)N2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The InChIKey is LBPMFGXAWOSETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-11-4-3-9(7-12(11)19-2)10-8-16(6-5-14)13(17)15-10/h3-4,7,10H,6,8H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
2-[4-(3,4-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-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 116980138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).