2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

C13H15N3O — CID 116982438

IUPAC2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCc1ccc(C2CN(CC#N)C(=O)N2C)cc1
InChIInChI=1S/C13H15N3O/c1-10-3-5-11(6-4-10)12-9-16(8-7-14)13(17)15(12)2/h3-6,12H,8-9H2,1-2H3
InChIKeyIHSKVCLKEDYAJX-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds2

About 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile

2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (PubChem CID 116982438) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
PubChem CID116982438
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
SMILESCc1ccc(C2CN(CC#N)C(=O)N2C)cc1
InChIInChI=1S/C13H15N3O/c1-10-3-5-11(6-4-10)12-9-16(8-7-14)13(17)15(12)2/h3-6,12H,8-9H2,1-2H3
InChIKeyIHSKVCLKEDYAJX-UHFFFAOYSA-N
XLogP1.93
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile (CID 116982438) is 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is Cc1ccc(C2CN(CC#N)C(=O)N2C)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
The InChIKey is IHSKVCLKEDYAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-3-5-11(6-4-10)12-9-16(8-7-14)13(17)15(12)2/h3-6,12H,8-9H2,1-2H3.
What are the key properties of 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile?
2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 116982438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).