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

C13H16N4O4 — CID 92800433

IUPAC(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
SMILESCCCCN1C(=O)C(=O)N(CC(=O)/C(C#N)=C(/C)N)C1=O
InChIInChI=1S/C13H16N4O4/c1-3-4-5-16-11(19)12(20)17(13(16)21)7-10(18)9(6-14)8(2)15/h3-5,7,15H2,1-2H3/b9-8-
InChIKeyRWRXNJAZWAAGRQ-HJWRWDBZSA-N
MW292.30 g/mol
LogP-0.10
Rot. Bonds6

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

(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile (PubChem CID 92800433) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
PubChem CID92800433
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile
SMILESCCCCN1C(=O)C(=O)N(CC(=O)/C(C#N)=C(/C)N)C1=O
InChIInChI=1S/C13H16N4O4/c1-3-4-5-16-11(19)12(20)17(13(16)21)7-10(18)9(6-14)8(2)15/h3-5,7,15H2,1-2H3/b9-8-
InChIKeyRWRXNJAZWAAGRQ-HJWRWDBZSA-N
XLogP-0.10
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.10
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 (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile (CID 92800433) is (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile is CCCCN1C(=O)C(=O)N(CC(=O)/C(C#N)=C(/C)N)C1=O.
What is the InChIKey of (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
The InChIKey is RWRXNJAZWAAGRQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-3-4-5-16-11(19)12(20)17(13(16)21)7-10(18)9(6-14)8(2)15/h3-5,7,15H2,1-2H3/b9-8-.
What are the key properties of (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile has a molecular weight of 292.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]but-2-enenitrile is sourced from PubChem (CID 92800433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).