phenacyl 2-amino-5-chlorobenzoate

C15H12ClNO3 — CID 11426287

IUPACphenacyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-11-6-7-13(17)12(8-11)15(19)20-9-14(18)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyMYFYJXASXGNKLC-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.96
Rot. Bonds4

About phenacyl 2-amino-5-chlorobenzoate

phenacyl 2-amino-5-chlorobenzoate (PubChem CID 11426287) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is phenacyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Namephenacyl 2-amino-5-chlorobenzoate
PubChem CID11426287
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Namephenacyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-11-6-7-13(17)12(8-11)15(19)20-9-14(18)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyMYFYJXASXGNKLC-UHFFFAOYSA-N
XLogP2.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-amino-5-chlorobenzoate?
The IUPAC name of phenacyl 2-amino-5-chlorobenzoate (CID 11426287) is phenacyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for phenacyl 2-amino-5-chlorobenzoate?
The canonical SMILES for phenacyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-amino-5-chlorobenzoate?
The InChIKey is MYFYJXASXGNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-11-6-7-13(17)12(8-11)15(19)20-9-14(18)10-4-2-1-3-5-10/h1-8H,9,17H2.
What are the key properties of phenacyl 2-amino-5-chlorobenzoate?
phenacyl 2-amino-5-chlorobenzoate has a molecular weight of 289.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 11426287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).