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

C13H9N5O2 — CID 115944894

IUPACmethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnc(C#N)c2C#N)ccc1N
InChIInChI=1S/C13H9N5O2/c1-20-13(19)9-4-8(2-3-10(9)16)18-7-17-11(5-14)12(18)6-15/h2-4,7H,16H2,1H3
InChIKeyAUEXJBODIGWFPM-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.98
Rot. Bonds2

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

methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate (PubChem CID 115944894) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
PubChem CID115944894
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Namemethyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2cnc(C#N)c2C#N)ccc1N
InChIInChI=1S/C13H9N5O2/c1-20-13(19)9-4-8(2-3-10(9)16)18-7-17-11(5-14)12(18)6-15/h2-4,7H,16H2,1H3
InChIKeyAUEXJBODIGWFPM-UHFFFAOYSA-N
XLogP0.98
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.98
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

2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595309
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)-4-fluorobenzoate
CID 115944890
methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 115945061
methyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311141
3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide
CID 112595314
2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
CID 115944951
1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
CID 113355659
4-amino-2-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbenzamide
CID 115944574
methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
CID 146347076
methyl 4-amino-2-cyanopyridine-3-carboxylate
CID 130935671
methyl 3-bromo-2-cyanopyridine-4-carboxylate
CID 131187881
1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
CID 104613158

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate (CID 115944894) is methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate is COC(=O)c1cc(-n2cnc(C#N)c2C#N)ccc1N.
What is the InChIKey of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate?
The InChIKey is AUEXJBODIGWFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c1-20-13(19)9-4-8(2-3-10(9)16)18-7-17-11(5-14)12(18)6-15/h2-4,7H,16H2,1H3.
What are the key properties of methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate?
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate has a molecular weight of 267.25 g/mol, XLogP of 0.98, 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)benzoate is sourced from PubChem (CID 115944894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).