azanium 4-[(E)-2-carboxyethenyl]phenolate

C9H11NO3 — CID 54720228

IUPACazanium 4-[(E)-2-carboxyethenyl]phenolate
SMILESO=C(O)/C=C/c1ccc([O-])cc1.[NH4+]
InChIInChI=1S/C9H8O3.H3N/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6,10H,(H,11,12);1H3/b6-3+;
InChIKeyMYLUHIZKKTXNFW-ZIKNSQGESA-N
MW181.19 g/mol
LogP1.23
Rot. Bonds2

About azanium 4-[(E)-2-carboxyethenyl]phenolate

azanium 4-[(E)-2-carboxyethenyl]phenolate (PubChem CID 54720228) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is azanium 4-[(E)-2-carboxyethenyl]phenolate.

Molecular Properties

Compound Nameazanium 4-[(E)-2-carboxyethenyl]phenolate
PubChem CID54720228
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameazanium 4-[(E)-2-carboxyethenyl]phenolate
SMILESO=C(O)/C=C/c1ccc([O-])cc1.[NH4+]
InChIInChI=1S/C9H8O3.H3N/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6,10H,(H,11,12);1H3/b6-3+;
InChIKeyMYLUHIZKKTXNFW-ZIKNSQGESA-N
XLogP1.23
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,6E)-7-(4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate
CID 145222836
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
6-[(E)-2-carboxyethenyl]naphthalen-2-olate
CID 54710469
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
CID 131855579
CID 131855579
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of azanium 4-[(E)-2-carboxyethenyl]phenolate?
The IUPAC name of azanium 4-[(E)-2-carboxyethenyl]phenolate (CID 54720228) is azanium 4-[(E)-2-carboxyethenyl]phenolate.
What is the SMILES notation for azanium 4-[(E)-2-carboxyethenyl]phenolate?
The canonical SMILES for azanium 4-[(E)-2-carboxyethenyl]phenolate is O=C(O)/C=C/c1ccc([O-])cc1.[NH4+].
What is the InChIKey of azanium 4-[(E)-2-carboxyethenyl]phenolate?
The InChIKey is MYLUHIZKKTXNFW-ZIKNSQGESA-N. The full InChI is InChI=1S/C9H8O3.H3N/c10-8-4-1-7(2-5-8)3-6-9(11)12;/h1-6,10H,(H,11,12);1H3/b6-3+;.
What are the key properties of azanium 4-[(E)-2-carboxyethenyl]phenolate?
azanium 4-[(E)-2-carboxyethenyl]phenolate has a molecular weight of 181.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[(E)-2-carboxyethenyl]phenolate is sourced from PubChem (CID 54720228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).