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

C13H14Br2N2O3 — CID 63549679

IUPAC3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1(C)CC1NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-13(2)5-9(13)16-12(20)17-10-7(11(18)19)3-6(14)4-8(10)15/h3-4,9H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUQPIRNWUIKKGSD-UHFFFAOYSA-N
MW406.07 g/mol
LogP3.83
Rot. Bonds3

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

3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid (PubChem CID 63549679) has the molecular formula C13H14Br2N2O3 and a molecular weight of 406.07 g/mol. Its IUPAC name is 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
PubChem CID63549679
Molecular FormulaC13H14Br2N2O3
Molecular Weight406.07 g/mol
Exact Mass403.94
IUPAC Name3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1(C)CC1NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H14Br2N2O3/c1-13(2)5-9(13)16-12(20)17-10-7(11(18)19)3-6(14)4-8(10)15/h3-4,9H,5H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyUQPIRNWUIKKGSD-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-2-(cyclopropylcarbamoylamino)benzoic acid
CID 55177304
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3,5-dibromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219116
3,5-dibromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405452
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
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-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid (CID 63549679) is 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid is CC1(C)CC1NC(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid?
The InChIKey is UQPIRNWUIKKGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O3/c1-13(2)5-9(13)16-12(20)17-10-7(11(18)19)3-6(14)4-8(10)15/h3-4,9H,5H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid?
3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid has a molecular weight of 406.07 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(2,2-dimethylcyclopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63549679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).