2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile

C12H8ClN3O3 — CID 2767592

IUPAC2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H8ClN3O3/c13-9-3-1-2-8(6-9)7-16-11(18)10(17)15(5-4-14)12(16)19/h1-3,6H,5,7H2
InChIKeyPPBGTLNVLPPHFQ-UHFFFAOYSA-N
MW277.67 g/mol
LogP1.15
Rot. Bonds3

About 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile

2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile (PubChem CID 2767592) has the molecular formula C12H8ClN3O3 and a molecular weight of 277.67 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile
PubChem CID2767592
Molecular FormulaC12H8ClN3O3
Molecular Weight277.67 g/mol
Exact Mass277.03
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile
SMILESN#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H8ClN3O3/c13-9-3-1-2-8(6-9)7-16-11(18)10(17)15(5-4-14)12(16)19/h1-3,6H,5,7H2
InChIKeyPPBGTLNVLPPHFQ-UHFFFAOYSA-N
XLogP1.15
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile (CID 2767592) is 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile is N#CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile?
The InChIKey is PPBGTLNVLPPHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3/c13-9-3-1-2-8(6-9)7-16-11(18)10(17)15(5-4-14)12(16)19/h1-3,6H,5,7H2.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile?
2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile has a molecular weight of 277.67 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 2767592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).