2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid

C12H9Cl4NO4 — CID 648309

IUPAC2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C12H9Cl4NO4/c13-7-5(11(18)17-1-3-21-4-2-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20)
InChIKeyOJZAGTFTZQUEDP-UHFFFAOYSA-N
MW373.02 g/mol
LogP3.47
Rot. Bonds2

About 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid

2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid (PubChem CID 648309) has the molecular formula C12H9Cl4NO4 and a molecular weight of 373.02 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid
PubChem CID648309
Molecular FormulaC12H9Cl4NO4
Molecular Weight373.02 g/mol
Exact Mass370.93
IUPAC Name2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1
InChIInChI=1S/C12H9Cl4NO4/c13-7-5(11(18)17-1-3-21-4-2-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20)
InChIKeyOJZAGTFTZQUEDP-UHFFFAOYSA-N
XLogP3.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.02
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid (CID 648309) is 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCOCC1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid?
The InChIKey is OJZAGTFTZQUEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl4NO4/c13-7-5(11(18)17-1-3-21-4-2-17)6(12(19)20)8(14)10(16)9(7)15/h1-4H2,(H,19,20).
What are the key properties of 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid?
2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid has a molecular weight of 373.02 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(morpholine-4-carbonyl)benzoic acid is sourced from PubChem (CID 648309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).