2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride

C10H11Cl2NO4 — CID 89350201

IUPAC2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H10ClNO4.ClH/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15;/h1-4,8H,5,12H2,(H,14,15);1H
InChIKeyBJYSBWXHESWEJE-UHFFFAOYSA-N
MW280.11 g/mol
LogP1.47
Rot. Bonds4

About 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride

2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride (PubChem CID 89350201) has the molecular formula C10H11Cl2NO4 and a molecular weight of 280.11 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
PubChem CID89350201
Molecular FormulaC10H11Cl2NO4
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Name2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride
SMILESCl.NC(CC(=O)Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H10ClNO4.ClH/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15;/h1-4,8H,5,12H2,(H,14,15);1H
InChIKeyBJYSBWXHESWEJE-UHFFFAOYSA-N
XLogP1.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride (CID 89350201) is 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride is Cl.NC(CC(=O)Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride?
The InChIKey is BJYSBWXHESWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4.ClH/c11-6-1-3-7(4-2-6)16-9(13)5-8(12)10(14)15;/h1-4,8H,5,12H2,(H,14,15);1H.
What are the key properties of 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride?
2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride has a molecular weight of 280.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenoxy)-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 89350201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).