3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid

C12H12Br2N2O5 — CID 63112343

IUPAC3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
SMILESCCOC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H12Br2N2O5/c1-2-21-9(17)5-15-12(20)16-10-7(11(18)19)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJQUBWGUFFDBZHB-UHFFFAOYSA-N
MW424.05 g/mol
LogP2.59
Rot. Bonds5

About 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid

3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid (PubChem CID 63112343) has the molecular formula C12H12Br2N2O5 and a molecular weight of 424.05 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
PubChem CID63112343
Molecular FormulaC12H12Br2N2O5
Molecular Weight424.05 g/mol
Exact Mass421.91
IUPAC Name3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
SMILESCCOC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H12Br2N2O5/c1-2-21-9(17)5-15-12(20)16-10-7(11(18)19)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyJQUBWGUFFDBZHB-UHFFFAOYSA-N
XLogP2.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.05
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63112162
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
ethyl 2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]acetate
CID 103601355
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid (CID 63112343) is 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid is CCOC(=O)CNC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid?
The InChIKey is JQUBWGUFFDBZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N2O5/c1-2-21-9(17)5-15-12(20)16-10-7(11(18)19)3-6(13)4-8(10)14/h3-4H,2,5H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid?
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid has a molecular weight of 424.05 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63112343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).