2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile

C11H9ClN4O — CID 28418

IUPAC2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile
SMILES[H]/N=C1\CN(CC#N)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c12-8-1-3-9(4-2-8)16-10(14)7-15(6-5-13)11(16)17/h1-4,14H,6-7H2/b14-10+
InChIKeyIDCAZKFFVIMCCS-GXDHUFHOSA-N
MW248.67 g/mol
LogP2.08
Rot. Bonds2

About 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile

2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile (PubChem CID 28418) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile
PubChem CID28418
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile
SMILES[H]/N=C1\CN(CC#N)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c12-8-1-3-9(4-2-8)16-10(14)7-15(6-5-13)11(16)17/h1-4,14H,6-7H2/b14-10+
InChIKeyIDCAZKFFVIMCCS-GXDHUFHOSA-N
XLogP2.08
TPSA71.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile (CID 28418) is 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile is [H]/N=C1\CN(CC#N)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile?
The InChIKey is IDCAZKFFVIMCCS-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H9ClN4O/c12-8-1-3-9(4-2-8)16-10(14)7-15(6-5-13)11(16)17/h1-4,14H,6-7H2/b14-10+.
What are the key properties of 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile?
2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile has a molecular weight of 248.67 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-imino-2-oxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 28418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).