methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate

C12H8N4O3 — CID 86784941

IUPACmethyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H8N4O3/c1-18-12(17)11-8(2-3-19-11)6-16-7-15-9(4-13)10(16)5-14/h2-3,7H,6H2,1H3
InChIKeyAFSUECGRKGCUHE-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.05
Rot. Bonds3

About methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate

methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 86784941) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
PubChem CID86784941
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Namemethyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H8N4O3/c1-18-12(17)11-8(2-3-19-11)6-16-7-15-9(4-13)10(16)5-14/h2-3,7H,6H2,1H3
InChIKeyAFSUECGRKGCUHE-UHFFFAOYSA-N
XLogP1.05
TPSA104.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(6,7-difluoro-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate
CID 71995592
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-[(2,5-dimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595464
methyl 3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]furan-2-carboxylate
CID 63768389
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
5-[(4,5-dicyanoimidazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 112595889
methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
CID 71858130
1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
CID 75508734
methyl 3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylate
CID 71995617
5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
CID 112595005
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate (CID 86784941) is methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1cnc(C#N)c1C#N.
What is the InChIKey of methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is AFSUECGRKGCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c1-18-12(17)11-8(2-3-19-11)6-16-7-15-9(4-13)10(16)5-14/h2-3,7H,6H2,1H3.
What are the key properties of methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate?
methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 256.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 86784941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).