5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid

C11H6N4O3 — CID 112595005

IUPAC5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
SMILESN#Cc1ncn(Cc2cc(C(=O)O)co2)c1C#N
InChIInChI=1S/C11H6N4O3/c12-2-9-10(3-13)15(6-14-9)4-8-1-7(5-18-8)11(16)17/h1,5-6H,4H2,(H,16,17)
InChIKeyWRDINJKCWNRGQO-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.97
Rot. Bonds3

About 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid

5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 112595005) has the molecular formula C11H6N4O3 and a molecular weight of 242.19 g/mol. Its IUPAC name is 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
PubChem CID112595005
Molecular FormulaC11H6N4O3
Molecular Weight242.19 g/mol
Exact Mass242.04
IUPAC Name5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
SMILESN#Cc1ncn(Cc2cc(C(=O)O)co2)c1C#N
InChIInChI=1S/C11H6N4O3/c12-2-9-10(3-13)15(6-14-9)4-8-1-7(5-18-8)11(16)17/h1,5-6H,4H2,(H,16,17)
InChIKeyWRDINJKCWNRGQO-UHFFFAOYSA-N
XLogP0.97
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
5-[(4,5-dimethylimidazol-1-yl)methyl]furan-3-carboxylic acid
CID 62350361
6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 112594979
5-[(4,5-dicyanoimidazol-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 112595905
3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
CID 115944669
5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630421
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008
1-[(5-bromofuran-2-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595727
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
CID 86784941
4-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbutanamide
CID 112595697
5-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
CID 62267284

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid (CID 112595005) is 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid is N#Cc1ncn(Cc2cc(C(=O)O)co2)c1C#N.
What is the InChIKey of 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is WRDINJKCWNRGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O3/c12-2-9-10(3-13)15(6-14-9)4-8-1-7(5-18-8)11(16)17/h1,5-6H,4H2,(H,16,17).
What are the key properties of 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid?
5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 112595005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).