4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile

C12H12N4O — CID 138390303

IUPAC4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile
SMILES[H]/N=C1\NC(=O)N(CC)C1c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O/c1-2-16-10(11(14)15-12(16)17)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H2,14,15,17)
InChIKeyRUENVSKXMPELIU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.62
Rot. Bonds2

About 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile

4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile (PubChem CID 138390303) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile
PubChem CID138390303
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile
SMILES[H]/N=C1\NC(=O)N(CC)C1c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O/c1-2-16-10(11(14)15-12(16)17)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H2,14,15,17)
InChIKeyRUENVSKXMPELIU-UHFFFAOYSA-N
XLogP1.62
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?
The IUPAC name of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile (CID 138390303) is 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile.
What is the SMILES notation for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?
The canonical SMILES for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile is [H]/N=C1\NC(=O)N(CC)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?
The InChIKey is RUENVSKXMPELIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-16-10(11(14)15-12(16)17)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H2,14,15,17).
What are the key properties of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?
4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile is sourced from PubChem (CID 138390303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).