3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile

C7H9N3O2 — CID 13495930

IUPAC3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile
SMILESCN1C(=O)N(C#N)C(=O)C1(C)C
InChIInChI=1S/C7H9N3O2/c1-7(2)5(11)10(4-8)6(12)9(7)3/h1-3H3
InChIKeyCECDZIOTMSFRSQ-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.14
Rot. Bonds

About 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile

3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile (PubChem CID 13495930) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile
PubChem CID13495930
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile
SMILESCN1C(=O)N(C#N)C(=O)C1(C)C
InChIInChI=1S/C7H9N3O2/c1-7(2)5(11)10(4-8)6(12)9(7)3/h1-3H3
InChIKeyCECDZIOTMSFRSQ-UHFFFAOYSA-N
XLogP0.14
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1,5,5-trimethylimidazolidine-2,4-dione
CID 20663865
3-hydroxy-1,5,5-trimethylimidazolidine-2,4-dione
CID 18314235
3-(dihydroxymethyl)-1,5,5-trimethylimidazolidine-2,4-dione
CID 154636883
3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile
CID 593423
3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanal
CID 20725533
3-(4-fluorophenyl)-1,5,5-trimethylimidazolidine-2,4-dione
CID 62817631
(1S,5S)-3,6,6-trimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 98047176
8-bromo-3,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-1-carbonitrile
CID 150636512
2-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]butanoic acid
CID 54221869
1,2,2,4-tetramethyl-6-oxo-3H-pyridine-5-carbonitrile
CID 647150
3-(2-methoxyphenyl)-1,5,5-trimethylimidazolidine-2,4-dione
CID 62819757
1,2-dimethyl-5-oxopyrrolidine-2-carbonitrile
CID 54857189

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile?
The IUPAC name of 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile (CID 13495930) is 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile?
The canonical SMILES for 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile is CN1C(=O)N(C#N)C(=O)C1(C)C.
What is the InChIKey of 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile?
The InChIKey is CECDZIOTMSFRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-7(2)5(11)10(4-8)6(12)9(7)3/h1-3H3.
What are the key properties of 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile?
3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile has a molecular weight of 167.17 g/mol, XLogP of 0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-2,5-dioxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 13495930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).