2-oxopropyl 4-amino-1H-imidazole-5-carboximidate

C7H10N4O2 — CID 137292842

IUPAC2-oxopropyl 4-amino-1H-imidazole-5-carboximidate
SMILES[H]/N=C(\OCC(C)=O)c1[nH]cnc1N
InChIInChI=1S/C7H10N4O2/c1-4(12)2-13-7(9)5-6(8)11-3-10-5/h3,9H,2,8H2,1H3,(H,10,11)/b9-7-
InChIKeyZBOKSXRYKPCFBD-CLFYSBASSA-N
MW182.18 g/mol
LogP-0.08
Rot. Bonds3

About 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate

2-oxopropyl 4-amino-1H-imidazole-5-carboximidate (PubChem CID 137292842) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate.

Molecular Properties

Compound Name2-oxopropyl 4-amino-1H-imidazole-5-carboximidate
PubChem CID137292842
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name2-oxopropyl 4-amino-1H-imidazole-5-carboximidate
SMILES[H]/N=C(\OCC(C)=O)c1[nH]cnc1N
InChIInChI=1S/C7H10N4O2/c1-4(12)2-13-7(9)5-6(8)11-3-10-5/h3,9H,2,8H2,1H3,(H,10,11)/b9-7-
InChIKeyZBOKSXRYKPCFBD-CLFYSBASSA-N
XLogP-0.08
TPSA104.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate?
The IUPAC name of 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate (CID 137292842) is 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate.
What is the SMILES notation for 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate?
The canonical SMILES for 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate is [H]/N=C(\OCC(C)=O)c1[nH]cnc1N.
What is the InChIKey of 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate?
The InChIKey is ZBOKSXRYKPCFBD-CLFYSBASSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-4(12)2-13-7(9)5-6(8)11-3-10-5/h3,9H,2,8H2,1H3,(H,10,11)/b9-7-.
What are the key properties of 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate?
2-oxopropyl 4-amino-1H-imidazole-5-carboximidate has a molecular weight of 182.18 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-amino-1H-imidazole-5-carboximidate is sourced from PubChem (CID 137292842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).