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

C13H11Cl2N3O3 — CID 107496698

IUPAC1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C13H11Cl2N3O3/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)
InChIKeyAQMNBDHTRMRTDK-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.32
Rot. Bonds5

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

1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496698) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496698
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNC(=O)c2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C13H11Cl2N3O3/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)
InChIKeyAQMNBDHTRMRTDK-UHFFFAOYSA-N
XLogP2.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(2,6-Dichloro-benzoylamino)-3-(3H-imidazol-4-yl)-propionic acid
CID 29037212
(4S,11E)-17-chloro-2-oxo-3,7,9-triazatricyclo[12.3.1.16,9]nonadeca-1(17),6(19),7,11,14(18),15-hexaene-4-carboxylic acid
CID 76332362
7-Butyl-5-[3-chloro-4-(piperazine-1-carbonyl)phenyl]imidazo[1,5-a]pyrazin-8-one
CID 155510588
5-[3-Chloro-4-(piperazine-1-carbonyl)phenyl]-7-ethylimidazo[1,5-a]pyrazin-8-one
CID 155551627
7-[(E)-but-2-enyl]-5-[3-chloro-4-(piperazine-1-carbonyl)phenyl]imidazo[1,5-a]pyrazin-8-one
CID 155554522
5-[3-Chloro-4-(piperazine-1-carbonyl)phenyl]-7-propylimidazo[1,5-a]pyrazin-8-one
CID 155561955
2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-1H-imidazole-5-carboxylic acid
CID 145969080
3-[(4-chlorobenzoyl)amino]pyrazine-2-carboxylic Acid
CID 677030
2-[[2-[2-Butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]acetic acid
CID 19743649
1-[2-[[2-Fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 90203057
2-(2-Chloro-6-fluorophenyl)-1-methylimidazole-4-carboxylic acid
CID 130437666
5-[(2-Chloro-5-fluorobenzoyl)amino]pyrazine-2-carboxylic acid
CID 137373426

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496698) is 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNC(=O)c2c(Cl)cccc2Cl)cn1.
What is the InChIKey of 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is AQMNBDHTRMRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/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-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).