5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

C12H14BrN3O4 — CID 62073672

IUPAC5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrN3O4/c1-14-10(17)6-16(2)12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyNQCYKDRHBSIIKJ-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.36
Rot. Bonds4

About 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (PubChem CID 62073672) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
PubChem CID62073672
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrN3O4/c1-14-10(17)6-16(2)12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyNQCYKDRHBSIIKJ-UHFFFAOYSA-N
XLogP1.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]benzoic acid
CID 62074886
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
5-bromo-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]benzoic acid
CID 63699250
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
4-fluoro-3-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61198056
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
5-bromo-2-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
CID 62072988
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (CID 62073672) is 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is CNC(=O)CN(C)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The InChIKey is NQCYKDRHBSIIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-14-10(17)6-16(2)12(20)15-9-4-3-7(13)5-8(9)11(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid has a molecular weight of 344.17 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 62073672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).