2-chloro-3,4,5-tris(dimethylamino)benzoic acid

C13H20ClN3O2 — CID 139967998

IUPAC2-chloro-3,4,5-tris(dimethylamino)benzoic acid
SMILESCN(C)c1cc(C(=O)O)c(Cl)c(N(C)C)c1N(C)C
InChIInChI=1S/C13H20ClN3O2/c1-15(2)9-7-8(13(18)19)10(14)12(17(5)6)11(9)16(3)4/h7H,1-6H3,(H,18,19)
InChIKeyVFCSRBOAQCGBQU-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.24
Rot. Bonds4

About 2-chloro-3,4,5-tris(dimethylamino)benzoic acid

2-chloro-3,4,5-tris(dimethylamino)benzoic acid (PubChem CID 139967998) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-chloro-3,4,5-tris(dimethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-3,4,5-tris(dimethylamino)benzoic acid
PubChem CID139967998
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name2-chloro-3,4,5-tris(dimethylamino)benzoic acid
SMILESCN(C)c1cc(C(=O)O)c(Cl)c(N(C)C)c1N(C)C
InChIInChI=1S/C13H20ClN3O2/c1-15(2)9-7-8(13(18)19)10(14)12(17(5)6)11(9)16(3)4/h7H,1-6H3,(H,18,19)
InChIKeyVFCSRBOAQCGBQU-UHFFFAOYSA-N
XLogP2.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,5-tris(dimethylamino)benzoic acid?
The IUPAC name of 2-chloro-3,4,5-tris(dimethylamino)benzoic acid (CID 139967998) is 2-chloro-3,4,5-tris(dimethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-3,4,5-tris(dimethylamino)benzoic acid?
The canonical SMILES for 2-chloro-3,4,5-tris(dimethylamino)benzoic acid is CN(C)c1cc(C(=O)O)c(Cl)c(N(C)C)c1N(C)C.
What is the InChIKey of 2-chloro-3,4,5-tris(dimethylamino)benzoic acid?
The InChIKey is VFCSRBOAQCGBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-15(2)9-7-8(13(18)19)10(14)12(17(5)6)11(9)16(3)4/h7H,1-6H3,(H,18,19).
What are the key properties of 2-chloro-3,4,5-tris(dimethylamino)benzoic acid?
2-chloro-3,4,5-tris(dimethylamino)benzoic acid has a molecular weight of 285.78 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,5-tris(dimethylamino)benzoic acid is sourced from PubChem (CID 139967998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).