1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid

C13H11ClFN3O3 — CID 107496870

IUPAC1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(F)cccc2Cl)cn1
InChIInChI=1S/C13H11ClFN3O3/c14-8-2-1-3-9(15)11(8)12(19)16-4-5-18-6-10(13(20)21)17-7-18/h1-3,6-7H,4-5H2,(H,16,19)(H,20,21)
InChIKeyJBRLMOIDMZGUKU-UHFFFAOYSA-N
MW311.70 g/mol
LogP1.80
Rot. Bonds5

About 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496870) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496870
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(F)cccc2Cl)cn1
InChIInChI=1S/C13H11ClFN3O3/c14-8-2-1-3-9(15)11(8)12(19)16-4-5-18-6-10(13(20)21)17-7-18/h1-3,6-7H,4-5H2,(H,16,19)(H,20,21)
InChIKeyJBRLMOIDMZGUKU-UHFFFAOYSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496672
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-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236
5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81091399
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[2-(3-hydroxyphenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497186
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496870) is 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)c2c(F)cccc2Cl)cn1.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is JBRLMOIDMZGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-8-2-1-3-9(15)11(8)12(19)16-4-5-18-6-10(13(20)21)17-7-18/h1-3,6-7H,4-5H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 311.70 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).