ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate

C14H17N5O2 — CID 135443540

IUPACethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)nc1/N=N/N(C)C
InChIInChI=1S/C14H17N5O2/c1-4-21-14(20)11-13(17-18-19(2)3)16-12(15-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,15,16)/b18-17+
InChIKeyXQTRJQMOXMHXHW-ISLYRVAYSA-N
MW287.32 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate

ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate (PubChem CID 135443540) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate
PubChem CID135443540
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Nameethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)nc1/N=N/N(C)C
InChIInChI=1S/C14H17N5O2/c1-4-21-14(20)11-13(17-18-19(2)3)16-12(15-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,15,16)/b18-17+
InChIKeyXQTRJQMOXMHXHW-ISLYRVAYSA-N
XLogP2.81
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.81
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]-2-phenyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate (CID 135443540) is ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)nc1/N=N/N(C)C.
What is the InChIKey of ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate?
The InChIKey is XQTRJQMOXMHXHW-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-4-21-14(20)11-13(17-18-19(2)3)16-12(15-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,15,16)/b18-17+.
What are the key properties of ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate?
ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-dimethylaminodiazenyl]-2-phenyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 135443540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).