2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid

C13H14ClNO5 — CID 60827167

IUPAC2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO5/c14-9-1-3-10(4-2-9)15(7-12(16)17)13(18)11-8-19-5-6-20-11/h1-4,11H,5-8H2,(H,16,17)
InChIKeyWCRIDVAEEWYHSY-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid

2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid (PubChem CID 60827167) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid
PubChem CID60827167
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO5/c14-9-1-3-10(4-2-9)15(7-12(16)17)13(18)11-8-19-5-6-20-11/h1-4,11H,5-8H2,(H,16,17)
InChIKeyWCRIDVAEEWYHSY-UHFFFAOYSA-N
XLogP1.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid (CID 60827167) is 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid is O=C(O)CN(C(=O)C1COCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid?
The InChIKey is WCRIDVAEEWYHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c14-9-1-3-10(4-2-9)15(7-12(16)17)13(18)11-8-19-5-6-20-11/h1-4,11H,5-8H2,(H,16,17).
What are the key properties of 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid?
2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid has a molecular weight of 299.71 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(1,4-dioxane-2-carbonyl)anilino]acetic acid is sourced from PubChem (CID 60827167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).