4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide

C13H15N5O6 — CID 91149168

IUPAC4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide
SMILESNC(=O)CCCN1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C13H15N5O6/c14-12(19)2-1-5-15-8-16(7-13(15)20)10-4-3-9(17(21)22)6-11(10)18(23)24/h3-4,6H,1-2,5,7-8H2,(H2,14,19)
InChIKeyXZCUHEFIYFSMCK-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.37
Rot. Bonds7

About 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide

4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide (PubChem CID 91149168) has the molecular formula C13H15N5O6 and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

Compound Name4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide
PubChem CID91149168
Molecular FormulaC13H15N5O6
Molecular Weight337.29 g/mol
Exact Mass337.10
IUPAC Name4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide
SMILESNC(=O)CCCN1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C13H15N5O6/c14-12(19)2-1-5-15-8-16(7-13(15)20)10-4-3-9(17(21)22)6-11(10)18(23)24/h3-4,6H,1-2,5,7-8H2,(H2,14,19)
InChIKeyXZCUHEFIYFSMCK-UHFFFAOYSA-N
XLogP0.37
TPSA152.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
2-(2,4-dinitrophenyl)-5-ethoxy-4H-pyrazol-3-one
CID 27279078
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
(3aS,7R,7aS)-5-(2,4-dinitrophenyl)-7-hydroxy-1,3a,4,6,7,7a-hexahydrofuro[3,4-c]pyridin-3-one
CID 100979103
2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10925945
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
CID 87531206

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide?
The IUPAC name of 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide (CID 91149168) is 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide.
What is the SMILES notation for 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide?
The canonical SMILES for 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide is NC(=O)CCCN1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1=O.
What is the InChIKey of 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide?
The InChIKey is XZCUHEFIYFSMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O6/c14-12(19)2-1-5-15-8-16(7-13(15)20)10-4-3-9(17(21)22)6-11(10)18(23)24/h3-4,6H,1-2,5,7-8H2,(H2,14,19).
What are the key properties of 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide?
4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide has a molecular weight of 337.29 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dinitrophenyl)-5-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 91149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).