3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid

C14H10N4O3 — CID 115944669

IUPAC3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
SMILESN#Cc1ncn(CCOc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C14H10N4O3/c15-7-12-13(8-16)18(9-17-12)4-5-21-11-3-1-2-10(6-11)14(19)20/h1-3,6,9H,4-5H2,(H,19,20)
InChIKeyNFEWXTCJBUQWKV-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.40
Rot. Bonds5

About 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid

3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid (PubChem CID 115944669) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
PubChem CID115944669
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid
SMILESN#Cc1ncn(CCOc2cccc(C(=O)O)c2)c1C#N
InChIInChI=1S/C14H10N4O3/c15-7-12-13(8-16)18(9-17-12)4-5-21-11-3-1-2-10(6-11)14(19)20/h1-3,6,9H,4-5H2,(H,19,20)
InChIKeyNFEWXTCJBUQWKV-UHFFFAOYSA-N
XLogP1.40
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.40
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
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 63205932
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
5-(4,5-dicyanoimidazol-1-yl)pentanoic acid
CID 112595008
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
CID 62923349
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid
CID 64777607

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid (CID 115944669) is 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid is N#Cc1ncn(CCOc2cccc(C(=O)O)c2)c1C#N.
What is the InChIKey of 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid?
The InChIKey is NFEWXTCJBUQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c15-7-12-13(8-16)18(9-17-12)4-5-21-11-3-1-2-10(6-11)14(19)20/h1-3,6,9H,4-5H2,(H,19,20).
What are the key properties of 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid?
3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dicyanoimidazol-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 115944669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).