(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate

C9H10ClNO4 — CID 139083997

IUPAC(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C3H4O4/c7-5-1-3-6(8)4-2-5;4-2(5)1-3(6)7/h1-4H,8H2;1H2,(H,4,5)(H,6,7)
InChIKeyGENWBAVDOKQNRR-UHFFFAOYSA-N
MW231.63 g/mol
LogP-0.58
Rot. Bonds2

About (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate

(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate (PubChem CID 139083997) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Name(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate
PubChem CID139083997
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/C6H6ClN.C3H4O4/c7-5-1-3-6(8)4-2-5;4-2(5)1-3(6)7/h1-4H,8H2;1H2,(H,4,5)(H,6,7)
InChIKeyGENWBAVDOKQNRR-UHFFFAOYSA-N
XLogP-0.58
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate?
The IUPAC name of (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate (CID 139083997) is (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate.
What is the SMILES notation for (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate?
The canonical SMILES for (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate is O=C([O-])CC(=O)O.[NH3+]c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate?
The InChIKey is GENWBAVDOKQNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C3H4O4/c7-5-1-3-6(8)4-2-5;4-2(5)1-3(6)7/h1-4H,8H2;1H2,(H,4,5)(H,6,7).
What are the key properties of (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate?
(4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate has a molecular weight of 231.63 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)azanium;3-hydroxy-3-oxopropanoate is sourced from PubChem (CID 139083997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).