2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid

C15H11Br2NO3 — CID 107596792

IUPAC2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1c(Br)cccc1Br
InChIInChI=1S/C15H11Br2NO3/c16-11-6-3-7-12(17)14(11)18-13(19)8-9-4-1-2-5-10(9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyIOJHBLPPAJTHNW-UHFFFAOYSA-N
MW413.07 g/mol
LogP4.09
Rot. Bonds4

About 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid

2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid (PubChem CID 107596792) has the molecular formula C15H11Br2NO3 and a molecular weight of 413.07 g/mol. Its IUPAC name is 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
PubChem CID107596792
Molecular FormulaC15H11Br2NO3
Molecular Weight413.07 g/mol
Exact Mass410.91
IUPAC Name2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1c(Br)cccc1Br
InChIInChI=1S/C15H11Br2NO3/c16-11-6-3-7-12(17)14(11)18-13(19)8-9-4-1-2-5-10(9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyIOJHBLPPAJTHNW-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
2-[2-(aminomethyl)phenyl]-N-(2,6-dibromophenyl)acetamide
CID 107599693
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-bromo-2-[[2-(3-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112768
3-bromo-2-[(2-pyridin-2-ylacetyl)amino]benzoic acid
CID 63112491
3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 55176730
3-bromo-2-[[2-(3-chlorophenyl)acetyl]amino]benzoic acid
CID 63112855
2-[2-[(2-hydroxynaphthalen-1-yl)amino]-2-oxoethyl]benzoic acid
CID 10591844
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
3-bromo-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]benzoic acid
CID 107147183
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid (CID 107596792) is 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1c(Br)cccc1Br.
What is the InChIKey of 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid?
The InChIKey is IOJHBLPPAJTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO3/c16-11-6-3-7-12(17)14(11)18-13(19)8-9-4-1-2-5-10(9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid?
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid has a molecular weight of 413.07 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 107596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).