2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid

C16H14Cl2N2O3 — CID 11462319

IUPAC2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyNAKPRUBXTZBAJN-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.77
Rot. Bonds5

About 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid

2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid (PubChem CID 11462319) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid
PubChem CID11462319
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyNAKPRUBXTZBAJN-UHFFFAOYSA-N
XLogP3.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid (CID 11462319) is 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid is CN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid?
The InChIKey is NAKPRUBXTZBAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid?
2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid has a molecular weight of 353.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloro-N-methylanilino)acetyl]amino]benzoic acid is sourced from PubChem (CID 11462319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).