3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid

C16H14Cl2N4O2 — CID 86592982

IUPAC3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid
SMILESN#CC(C#N)=C1N(CCC(=O)O)CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O2/c17-13-5-11(6-14(18)7-13)10-22-4-3-21(2-1-15(23)24)16(22)12(8-19)9-20/h5-7H,1-4,10H2,(H,23,24)
InChIKeyINWDHWGDXXQCNX-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.84
Rot. Bonds5

About 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid

3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid (PubChem CID 86592982) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid
PubChem CID86592982
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid
SMILESN#CC(C#N)=C1N(CCC(=O)O)CCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O2/c17-13-5-11(6-14(18)7-13)10-22-4-3-21(2-1-15(23)24)16(22)12(8-19)9-20/h5-7H,1-4,10H2,(H,23,24)
InChIKeyINWDHWGDXXQCNX-UHFFFAOYSA-N
XLogP2.84
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid (CID 86592982) is 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid is N#CC(C#N)=C1N(CCC(=O)O)CCN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid?
The InChIKey is INWDHWGDXXQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-13-5-11(6-14(18)7-13)10-22-4-3-21(2-1-15(23)24)16(22)12(8-19)9-20/h5-7H,1-4,10H2,(H,23,24).
What are the key properties of 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid?
3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid has a molecular weight of 365.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 86592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).