2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione

C8H12N4O2 — CID 83082820

IUPAC2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione
SMILESO=C1N=C(N2CCCNCC2)NC1=O
InChIInChI=1S/C8H12N4O2/c13-6-7(14)11-8(10-6)12-4-1-2-9-3-5-12/h9H,1-5H2,(H,10,11,13,14)
InChIKeyYAQIFNSGAOPZNL-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.71
Rot. Bonds

About 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione

2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione (PubChem CID 83082820) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione
PubChem CID83082820
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione
SMILESO=C1N=C(N2CCCNCC2)NC1=O
InChIInChI=1S/C8H12N4O2/c13-6-7(14)11-8(10-6)12-4-1-2-9-3-5-12/h9H,1-5H2,(H,10,11,13,14)
InChIKeyYAQIFNSGAOPZNL-UHFFFAOYSA-N
XLogP-1.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550603
2-amino-N-[N'-[3-[(2-amino-2-oxoethyl)amino]propyl]carbamimidoyl]acetamide
CID 88048772
N'-[1-(4,5-dihydroimidazol-1-yl)propyl]oxamide
CID 141518364
(3aR,8aS)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
CID 7179874
(3aS,8aS)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
CID 7179877
(3aR,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
CID 7179879
(3aS,8aR)-1,4,7-trimethyl-3,3a,6,8a-tetrahydroimidazo[4,5-e][1,4]diazepin-1-ium-5,8-dione
CID 7179880
N'-ethyl-3-oxo-1,4-diazepane-1-carboximidamide
CID 65363938
N'-methyl-3-oxo-1,4-diazepane-1-carboximidamide
CID 65363988
3-oxo-N'-propyl-1,4-diazepane-1-carboximidamide
CID 65364038
2-(1,4-diazepan-1-yl)-1H-pyrimidine-4,6-dione
CID 79500875
N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide
CID 83034640

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione (CID 83082820) is 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione is O=C1N=C(N2CCCNCC2)NC1=O.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione?
The InChIKey is YAQIFNSGAOPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-6-7(14)11-8(10-6)12-4-1-2-9-3-5-12/h9H,1-5H2,(H,10,11,13,14).
What are the key properties of 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione?
2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione has a molecular weight of 196.21 g/mol, XLogP of -1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1H-imidazole-4,5-dione is sourced from PubChem (CID 83082820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).