3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile

C14H16N4O4 — CID 4831337

IUPAC3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O
InChIInChI=1S/C14H16N4O4/c1-8(16)10(6-15)11(19)7-17-12(20)13(21)18(14(17)22)9-4-2-3-5-9/h9H,2-5,7,16H2,1H3
InChIKeyMIUKXZLLWSPBIJ-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.05
Rot. Bonds4

About 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile

3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile (PubChem CID 4831337) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
PubChem CID4831337
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O
InChIInChI=1S/C14H16N4O4/c1-8(16)10(6-15)11(19)7-17-12(20)13(21)18(14(17)22)9-4-2-3-5-9/h9H,2-5,7,16H2,1H3
InChIKeyMIUKXZLLWSPBIJ-UHFFFAOYSA-N
XLogP0.05
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile (CID 4831337) is 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O.
What is the InChIKey of 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The InChIKey is MIUKXZLLWSPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8(16)10(6-15)11(19)7-17-12(20)13(21)18(14(17)22)9-4-2-3-5-9/h9H,2-5,7,16H2,1H3.
What are the key properties of 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile has a molecular weight of 304.31 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile is sourced from PubChem (CID 4831337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).