3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

C13H10Cl2N2O5 — CID 168557071

IUPAC3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c14-6-3-7(13(21)22)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2,(H,21,22)
InChIKeyQEMFKGXEXOLDRN-UHFFFAOYSA-N
MW345.14 g/mol
LogP1.35
Rot. Bonds5

About 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid

3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 168557071) has the molecular formula C13H10Cl2N2O5 and a molecular weight of 345.14 g/mol. Its IUPAC name is 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID168557071
Molecular FormulaC13H10Cl2N2O5
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10Cl2N2O5/c14-6-3-7(13(21)22)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2,(H,21,22)
InChIKeyQEMFKGXEXOLDRN-UHFFFAOYSA-N
XLogP1.35
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 168557071) is 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is QEMFKGXEXOLDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O5/c14-6-3-7(13(21)22)11(8(15)4-6)16-9-5-10(19)17(1-2-18)12(9)20/h3-5,16,18H,1-2H2,(H,21,22).
What are the key properties of 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 345.14 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 168557071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).