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

C8H13N5O2 — CID 135509517

IUPACethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1/N=N/N(C)C
InChIInChI=1S/C8H13N5O2/c1-4-15-8(14)6-7(10-5-9-6)11-12-13(2)3/h5H,4H2,1-3H3,(H,9,10)/b12-11+
InChIKeyMXJFBGXKWACYNQ-VAWYXSNFSA-N
MW211.22 g/mol
LogP1.15
Rot. Bonds4

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

ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate (PubChem CID 135509517) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
PubChem CID135509517
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Nameethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1/N=N/N(C)C
InChIInChI=1S/C8H13N5O2/c1-4-15-8(14)6-7(10-5-9-6)11-12-13(2)3/h5H,4H2,1-3H3,(H,9,10)/b12-11+
InChIKeyMXJFBGXKWACYNQ-VAWYXSNFSA-N
XLogP1.15
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.15
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 ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate (CID 135509517) is ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1/N=N/N(C)C.
What is the InChIKey of ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
The InChIKey is MXJFBGXKWACYNQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-4-15-8(14)6-7(10-5-9-6)11-12-13(2)3/h5H,4H2,1-3H3,(H,9,10)/b12-11+.
What are the key properties of ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-dimethylaminodiazenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 135509517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).