3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid

C10H11Br2N3O3 — CID 83019246

IUPAC3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
SMILESCN(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H11Br2N3O3/c1-15(2)14-10(18)13-8-6(9(16)17)3-5(11)4-7(8)12/h3-4H,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyKJNGLGTZTSGACE-UHFFFAOYSA-N
MW381.02 g/mol
LogP2.51
Rot. Bonds3

About 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid

3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid (PubChem CID 83019246) has the molecular formula C10H11Br2N3O3 and a molecular weight of 381.02 g/mol. Its IUPAC name is 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
PubChem CID83019246
Molecular FormulaC10H11Br2N3O3
Molecular Weight381.02 g/mol
Exact Mass378.92
IUPAC Name3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
SMILESCN(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C10H11Br2N3O3/c1-15(2)14-10(18)13-8-6(9(16)17)3-5(11)4-7(8)12/h3-4H,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyKJNGLGTZTSGACE-UHFFFAOYSA-N
XLogP2.51
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.02
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
CID 63549679
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid (CID 83019246) is 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid is CN(C)NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid?
The InChIKey is KJNGLGTZTSGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3O3/c1-15(2)14-10(18)13-8-6(9(16)17)3-5(11)4-7(8)12/h3-4H,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid?
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid has a molecular weight of 381.02 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid is sourced from PubChem (CID 83019246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).