methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate

C7H11N5O2 — CID 135478737

IUPACmethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1/N=N/N(C)C
InChIInChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(7(13)14-3)8-4-9-6/h4H,1-3H3,(H,8,9)/b11-10+
InChIKeyJGBCOMOYIPBHIS-ZHACJKMWSA-N
MW197.20 g/mol
LogP0.76
Rot. Bonds3

About methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate

methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate (PubChem CID 135478737) has the molecular formula C7H11N5O2 and a molecular weight of 197.20 g/mol. Its IUPAC name is methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
PubChem CID135478737
Molecular FormulaC7H11N5O2
Molecular Weight197.20 g/mol
Exact Mass197.09
IUPAC Namemethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1/N=N/N(C)C
InChIInChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(7(13)14-3)8-4-9-6/h4H,1-3H3,(H,8,9)/b11-10+
InChIKeyJGBCOMOYIPBHIS-ZHACJKMWSA-N
XLogP0.76
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate (CID 135478737) is methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1/N=N/N(C)C.
What is the InChIKey of methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The InChIKey is JGBCOMOYIPBHIS-ZHACJKMWSA-N. The full InChI is InChI=1S/C7H11N5O2/c1-12(2)11-10-6-5(7(13)14-3)8-4-9-6/h4H,1-3H3,(H,8,9)/b11-10+.
What are the key properties of methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate has a molecular weight of 197.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 135478737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).