methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate

C13H8FN5O2 — CID 115944890

IUPACmethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2cnc(C#N)c2C#N)c(F)cc1N
InChIInChI=1S/C13H8FN5O2/c1-21-13(20)7-2-11(8(14)3-9(7)17)19-6-18-10(4-15)12(19)5-16/h2-3,6H,17H2,1H3
InChIKeyLBNFFHHJHTZELR-UHFFFAOYSA-N
MW285.24 g/mol
LogP1.12
Rot. Bonds2

About methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate

methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate (PubChem CID 115944890) has the molecular formula C13H8FN5O2 and a molecular weight of 285.24 g/mol. Its IUPAC name is methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
PubChem CID115944890
Molecular FormulaC13H8FN5O2
Molecular Weight285.24 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2cnc(C#N)c2C#N)c(F)cc1N
InChIInChI=1S/C13H8FN5O2/c1-21-13(20)7-2-11(8(14)3-9(7)17)19-6-18-10(4-15)12(19)5-16/h2-3,6H,17H2,1H3
InChIKeyLBNFFHHJHTZELR-UHFFFAOYSA-N
XLogP1.12
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
CID 112595426
4-amino-2-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbenzamide
CID 115944574
methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 115945061
2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
CID 115944951
2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595309
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-amino-2-fluoro-5-(4-methylimidazol-1-yl)benzoate
CID 170700293
methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
CID 55132720
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
methyl 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-5-methylbenzoate
CID 164541972

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate (CID 115944890) is methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate is COC(=O)c1cc(-n2cnc(C#N)c2C#N)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate?
The InChIKey is LBNFFHHJHTZELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5O2/c1-21-13(20)7-2-11(8(14)3-9(7)17)19-6-18-10(4-15)12(19)5-16/h2-3,6H,17H2,1H3.
What are the key properties of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate?
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate has a molecular weight of 285.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate is sourced from PubChem (CID 115944890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).