4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid

C13H17BrN2O3 — CID 61207874

IUPAC4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
SMILESCC(C)(C)CNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-12(19)16-10-6-8(14)4-5-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPNWBTOPNNISZNR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.31
Rot. Bonds3

About 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid

4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid (PubChem CID 61207874) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
PubChem CID61207874
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
SMILESCC(C)(C)CNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-12(19)16-10-6-8(14)4-5-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPNWBTOPNNISZNR-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
4-bromo-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 60916642
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
4-bromo-2-(2,2,2-trifluoroethylamino)benzoic acid
CID 114907208
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
CID 106239393
4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
4-bromo-2-(2,2-dimethylbut-3-enoylamino)benzoic acid
CID 162649140
4-bromo-2-(methylamino)benzoic acid
CID 13384102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid (CID 61207874) is 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid is CC(C)(C)CNC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
The InChIKey is PNWBTOPNNISZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-12(19)16-10-6-8(14)4-5-9(10)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid?
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61207874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).