4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

C12H15ClN2O4 — CID 113426178

IUPAC4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(13)3-4-9(10)11(17)18/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXWEQUQXOJJVJIU-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.88
Rot. Bonds4

About 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid

4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 113426178) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID113426178
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCC(CO)N(C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(13)3-4-9(10)11(17)18/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXWEQUQXOJJVJIU-UHFFFAOYSA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 62335862
5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61202525
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
4-chloro-2-[[cyclopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 61194119
2-chloro-6-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 104553093
4-chloro-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82937979
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
4-chloro-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61447781
4-chloro-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]benzoic acid
CID 79379273
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 113426178) is 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is CC(CO)N(C)C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is XWEQUQXOJJVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(6-16)15(2)12(19)14-10-5-8(13)3-4-9(10)11(17)18/h3-5,7,16H,6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid?
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 286.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).