6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid

C12H7N5O2 — CID 112594979

IUPAC6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid
SMILESN#Cc1ncn(Cc2ccc(C(=O)O)cn2)c1C#N
InChIInChI=1S/C12H7N5O2/c13-3-10-11(4-14)17(7-16-10)6-9-2-1-8(5-15-9)12(18)19/h1-2,5,7H,6H2,(H,18,19)
InChIKeySKQSTIDQOOAKPL-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.77
Rot. Bonds3

About 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid

6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 112594979) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid
PubChem CID112594979
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid
SMILESN#Cc1ncn(Cc2ccc(C(=O)O)cn2)c1C#N
InChIInChI=1S/C12H7N5O2/c13-3-10-11(4-14)17(7-16-10)6-9-2-1-8(5-15-9)12(18)19/h1-2,5,7H,6H2,(H,18,19)
InChIKeySKQSTIDQOOAKPL-UHFFFAOYSA-N
XLogP0.77
TPSA115.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.77
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-dicyanoimidazol-1-yl)methyl]furan-3-carboxylic acid
CID 112595005
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
5-[(4,5-dicyanoimidazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630421
6-[(5-cyanoindol-1-yl)methyl]pyridine-3-carboxylic acid
CID 107919713
3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
CID 115944669
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008
1-(1,3-thiazol-4-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595584
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-[[5-(propylamino)pyrazin-2-yl]methyl]imidazole-4,5-dicarbonitrile
CID 103057618
5-[(4,5-dicyanoimidazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 112595889

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid (CID 112594979) is 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid is N#Cc1ncn(Cc2ccc(C(=O)O)cn2)c1C#N.
What is the InChIKey of 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is SKQSTIDQOOAKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c13-3-10-11(4-14)17(7-16-10)6-9-2-1-8(5-15-9)12(18)19/h1-2,5,7H,6H2,(H,18,19).
What are the key properties of 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid?
6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dicyanoimidazol-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 112594979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).