methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate

C9H13F2N5O2 — CID 135684125

IUPACmethyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1/N=N/N(CCF)CCF
InChIInChI=1S/C9H13F2N5O2/c1-18-9(17)7-8(13-6-12-7)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+
InChIKeyOBUCVYXNRXHFLF-CCEZHUSRSA-N
MW261.23 g/mol
LogP1.44
Rot. Bonds7

About methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate

methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate (PubChem CID 135684125) has the molecular formula C9H13F2N5O2 and a molecular weight of 261.23 g/mol. Its IUPAC name is methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate
PubChem CID135684125
Molecular FormulaC9H13F2N5O2
Molecular Weight261.23 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1/N=N/N(CCF)CCF
InChIInChI=1S/C9H13F2N5O2/c1-18-9(17)7-8(13-6-12-7)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+
InChIKeyOBUCVYXNRXHFLF-CCEZHUSRSA-N
XLogP1.44
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.44
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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Related Compounds

2-[2-acetyloxyethyl-[(E)-(5-carbamoyl-1H-imidazol-4-yl)diazenyl]amino]ethyl acetate
CID 135459384
4-[(E)-[acetyl(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 166540383
butyl 4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxylate
CID 135478670
4-[(E)-[bis(prop-2-enyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135459437
4-[(E)-[butyl(methyl)amino]diazenyl]-1H-imidazole-5-carbohydrazide
CID 135509549
4-[(E)-[hydroxymethyl(methyl)amino]diazenyl]-1H-imidazole-5-carboxamide
CID 135518056
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
CID 68724798
ethyl 4-[(2,4-dimethoxyphenyl)diazenyl]-1H-imidazole-5-carboxylate
CID 4307729
2-chloro-N-(2-chloroethyl)-N-[(E)-(5-nitro-1H-imidazol-4-yl)diazenyl]ethanamine
CID 137296906
4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide;5-fluoro-1H-pyrimidine-2,4-dione
CID 173010993
methyl 5-methyl-1H-imidazole-4-carboxylate
CID 587740
CID 135524549
CID 135524549

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate (CID 135684125) is methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1/N=N/N(CCF)CCF.
What is the InChIKey of methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
The InChIKey is OBUCVYXNRXHFLF-CCEZHUSRSA-N. The full InChI is InChI=1S/C9H13F2N5O2/c1-18-9(17)7-8(13-6-12-7)14-15-16(4-2-10)5-3-11/h6H,2-5H2,1H3,(H,12,13)/b15-14+.
What are the key properties of methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate?
methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[bis(2-fluoroethyl)amino]diazenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 135684125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).