4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile

C13H15N3O2 — CID 116980017

IUPAC4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
SMILESCOc1cc(C)c(C2CN(C#N)C(=O)N2)cc1C
InChIInChI=1S/C13H15N3O2/c1-8-5-12(18-3)9(2)4-10(8)11-6-16(7-14)13(17)15-11/h4-5,11H,6H2,1-3H3,(H,15,17)
InChIKeyAJJGKBCBVCLUJK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.86
Rot. Bonds2

About 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile

4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116980017) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
PubChem CID116980017
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
SMILESCOc1cc(C)c(C2CN(C#N)C(=O)N2)cc1C
InChIInChI=1S/C13H15N3O2/c1-8-5-12(18-3)9(2)4-10(8)11-6-16(7-14)13(17)15-11/h4-5,11H,6H2,1-3H3,(H,15,17)
InChIKeyAJJGKBCBVCLUJK-UHFFFAOYSA-N
XLogP1.86
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(4-methoxy-2,5-dimethylphenyl)-3-methylimidazolidin-2-one
CID 116983036
(2S)-2-(4,5-dimethoxy-2-methylphenyl)aziridine
CID 55263982
2-[4-(2,5-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980140
2-(4-methoxy-2,5-dimethylphenyl)oxirane
CID 82074963
1-(2-aminopropyl)-4-(2,4,5-trimethylphenyl)imidazolidin-2-one
CID 116978407
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
2-(4-methoxy-2,5-dimethylphenyl)-1-methylpiperazine
CID 82083204
2-(2,5-dimethoxy-4-methylphenyl)-1-methylcyclopropane-1-carbonitrile
CID 116842028
2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980138
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
1-ethyl-4-(2-methoxy-4,5-dimethylphenyl)-3-methylimidazolidin-2-one
CID 116983035
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile (CID 116980017) is 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile is COc1cc(C)c(C2CN(C#N)C(=O)N2)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is AJJGKBCBVCLUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-5-12(18-3)9(2)4-10(8)11-6-16(7-14)13(17)15-11/h4-5,11H,6H2,1-3H3,(H,15,17).
What are the key properties of 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile?
4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116980017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).