1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid

C13H13N3O5 — CID 107688299

IUPAC1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(O)cccc2O)cn1
InChIInChI=1S/C13H13N3O5/c17-9-2-1-3-10(18)11(9)12(19)14-4-5-16-6-8(13(20)21)15-7-16/h1-3,6-7,17-18H,4-5H2,(H,14,19)(H,20,21)
InChIKeyLDFGBTLYSZIERZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.42
Rot. Bonds5

About 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107688299) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107688299
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(O)cccc2O)cn1
InChIInChI=1S/C13H13N3O5/c17-9-2-1-3-10(18)11(9)12(19)14-4-5-16-6-8(13(20)21)15-7-16/h1-3,6-7,17-18H,4-5H2,(H,14,19)(H,20,21)
InChIKeyLDFGBTLYSZIERZ-UHFFFAOYSA-N
XLogP0.42
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
1-[2-[(6-fluoropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497359
1-[2-[(6-chloropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497519
1-[2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497186
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-(1,7-naphthyridine-8-carbonylamino)ethyl]imidazole-4-carboxylic acid
CID 166389491
1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500327
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107688299) is 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)c2c(O)cccc2O)cn1.
What is the InChIKey of 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is LDFGBTLYSZIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-9-2-1-3-10(18)11(9)12(19)14-4-5-16-6-8(13(20)21)15-7-16/h1-3,6-7,17-18H,4-5H2,(H,14,19)(H,20,21).
What are the key properties of 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107688299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).