2-chloroacetate;(4-hydroxyphenyl)azanium

C8H10ClNO3 — CID 139083952

IUPAC2-chloroacetate;(4-hydroxyphenyl)azanium
SMILESO=C([O-])CCl.[NH3+]c1ccc(O)cc1
InChIInChI=1S/C6H7NO.C2H3ClO2/c7-5-1-3-6(8)4-2-5;3-1-2(4)5/h1-4,8H,7H2;1H2,(H,4,5)
InChIKeyRWPUZLSRPXSYDD-UHFFFAOYSA-N
MW203.62 g/mol
LogP-0.76
Rot. Bonds1

About 2-chloroacetate;(4-hydroxyphenyl)azanium

2-chloroacetate;(4-hydroxyphenyl)azanium (PubChem CID 139083952) has the molecular formula C8H10ClNO3 and a molecular weight of 203.62 g/mol. Its IUPAC name is 2-chloroacetate;(4-hydroxyphenyl)azanium.

Molecular Properties

Compound Name2-chloroacetate;(4-hydroxyphenyl)azanium
PubChem CID139083952
Molecular FormulaC8H10ClNO3
Molecular Weight203.62 g/mol
Exact Mass203.03
IUPAC Name2-chloroacetate;(4-hydroxyphenyl)azanium
SMILESO=C([O-])CCl.[NH3+]c1ccc(O)cc1
InChIInChI=1S/C6H7NO.C2H3ClO2/c7-5-1-3-6(8)4-2-5;3-1-2(4)5/h1-4,8H,7H2;1H2,(H,4,5)
InChIKeyRWPUZLSRPXSYDD-UHFFFAOYSA-N
XLogP-0.76
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

beryllium bis(2-chloroacetate)
CID 146405283
tris(2-chloroacetate);iron(3+)
CID 54761770
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
2-chloroacetate;triphenylstannanylium
CID 10225423
bis(benzene-1,4-diol);carbonic acid
CID 68999082
zinc;phenol;propanoate
CID 174753936
4-(chloromethylsulfonyl)phenol
CID 12707629
azanide;2-chloroacetate;cobalt(3+);nitric acid
CID 54603513
cesium 4-hydroxybenzoate
CID 162003528
3-[4-(4-hydroxyphenyl)phenyl]propanoate
CID 6947121

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetate;(4-hydroxyphenyl)azanium?
The IUPAC name of 2-chloroacetate;(4-hydroxyphenyl)azanium (CID 139083952) is 2-chloroacetate;(4-hydroxyphenyl)azanium.
What is the SMILES notation for 2-chloroacetate;(4-hydroxyphenyl)azanium?
The canonical SMILES for 2-chloroacetate;(4-hydroxyphenyl)azanium is O=C([O-])CCl.[NH3+]c1ccc(O)cc1.
What is the InChIKey of 2-chloroacetate;(4-hydroxyphenyl)azanium?
The InChIKey is RWPUZLSRPXSYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.C2H3ClO2/c7-5-1-3-6(8)4-2-5;3-1-2(4)5/h1-4,8H,7H2;1H2,(H,4,5).
What are the key properties of 2-chloroacetate;(4-hydroxyphenyl)azanium?
2-chloroacetate;(4-hydroxyphenyl)azanium has a molecular weight of 203.62 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetate;(4-hydroxyphenyl)azanium is sourced from PubChem (CID 139083952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).