2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid

C18H13BrN2O3 — CID 56761360

IUPAC2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13BrN2O3/c19-14-7-8-15(17-13(14)6-3-9-20-17)21-16(22)10-11-4-1-2-5-12(11)18(23)24/h1-9H,10H2,(H,21,22)(H,23,24)
InChIKeyMISNDWQMABLQAJ-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.88
Rot. Bonds4

About 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 56761360) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID56761360
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13BrN2O3/c19-14-7-8-15(17-13(14)6-3-9-20-17)21-16(22)10-11-4-1-2-5-12(11)18(23)24/h1-9H,10H2,(H,21,22)(H,23,24)
InChIKeyMISNDWQMABLQAJ-UHFFFAOYSA-N
XLogP3.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromoquinolin-8-yl)-2-(1H-indol-3-yl)acetamide
CID 35286701
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
CID 126189419
N-(5-bromoquinolin-8-yl)-2-nitrobenzamide
CID 1332037
2-phenyl-N-(5-phenylquinolin-8-yl)acetamide
CID 141483582
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid
CID 56762052
N-(5-bromoquinolin-8-yl)-2-(oxolan-3-yl)acetamide
CID 119051811
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
CID 126186619
4-bromoquinoline-8-carboxylic acid
CID 71742974

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid (CID 56761360) is 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1ccc(Br)c2cccnc12.
What is the InChIKey of 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is MISNDWQMABLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-14-7-8-15(17-13(14)6-3-9-20-17)21-16(22)10-11-4-1-2-5-12(11)18(23)24/h1-9H,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 385.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 56761360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).