ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate

C13H15Br2NO3 — CID 1268774

IUPACethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C
InChIInChI=1S/C13H15Br2NO3/c1-4-19-13(18)9-5-8(14)6-10(15)11(9)16-12(17)7(2)3/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyYYOLUIQBUJEYLP-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.98
Rot. Bonds4

About ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate

ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate (PubChem CID 1268774) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
PubChem CID1268774
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Nameethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
SMILESCCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C
InChIInChI=1S/C13H15Br2NO3/c1-4-19-13(18)9-5-8(14)6-10(15)11(9)16-12(17)7(2)3/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyYYOLUIQBUJEYLP-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3,5-tribromobenzoate
CID 112694304
diethyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139811983
ethyl 3,5-dibromo-2-(2,2-dicyanoethenylamino)benzoate
CID 168542330
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
(2S)-2-amino-N-(2,4,6-tribromophenyl)pentanamide
CID 107568149
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate?
The IUPAC name of ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate (CID 1268774) is ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate is CCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C.
What is the InChIKey of ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate?
The InChIKey is YYOLUIQBUJEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-4-19-13(18)9-5-8(14)6-10(15)11(9)16-12(17)7(2)3/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate?
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate has a molecular weight of 393.08 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 1268774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).