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

C13H11BrFN3O3 — CID 107497035

IUPAC1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(F)cccc2Br)cn1
InChIInChI=1S/C13H11BrFN3O3/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)
InChIKeyRLYZJYNWKQSFLQ-UHFFFAOYSA-N
MW356.15 g/mol
LogP1.91
Rot. Bonds5

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

1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497035) has the molecular formula C13H11BrFN3O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497035
Molecular FormulaC13H11BrFN3O3
Molecular Weight356.15 g/mol
Exact Mass355.00
IUPAC Name1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(F)cccc2Br)cn1
InChIInChI=1S/C13H11BrFN3O3/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)
InChIKeyRLYZJYNWKQSFLQ-UHFFFAOYSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(6-fluoropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497359
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107496791
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496672
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236
1-[2-[(6-chloropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497519
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(2-amino-5-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500533
1-[2-(1,7-naphthyridine-8-carbonylamino)ethyl]imidazole-4-carboxylic acid
CID 166389491

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107497035) is 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)c2c(F)cccc2Br)cn1.
What is the InChIKey of 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is RLYZJYNWKQSFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O3/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-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 356.15 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).