benzylazanium;2-carboxy-6-hydroxyphenolate

C14H15NO4 — CID 86748165

IUPACbenzylazanium;2-carboxy-6-hydroxyphenolate
SMILESO=C(O)c1cccc(O)c1[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C7H6O4/c8-6-7-4-2-1-3-5-7;8-5-3-1-2-4(6(5)9)7(10)11/h1-5H,6,8H2;1-3,8-9H,(H,10,11)
InChIKeyPDLNLCCNHPJPLG-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.59
Rot. Bonds2

About benzylazanium;2-carboxy-6-hydroxyphenolate

benzylazanium;2-carboxy-6-hydroxyphenolate (PubChem CID 86748165) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is benzylazanium;2-carboxy-6-hydroxyphenolate.

Molecular Properties

Compound Namebenzylazanium;2-carboxy-6-hydroxyphenolate
PubChem CID86748165
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namebenzylazanium;2-carboxy-6-hydroxyphenolate
SMILESO=C(O)c1cccc(O)c1[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C7H6O4/c8-6-7-4-2-1-3-5-7;8-5-3-1-2-4(6(5)9)7(10)11/h1-5H,6,8H2;1-3,8-9H,(H,10,11)
InChIKeyPDLNLCCNHPJPLG-UHFFFAOYSA-N
XLogP0.59
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azaniumylmethyl)-2-carboxyphenolate
CID 54740958
benzylazanium;dioxotitanium;chloride
CID 174858414
6-carboxy-3-hydroxy-2-methylphenolate;ethylbenzene
CID 54693465
benzene-1,2-diol;phthalic acid
CID 160861167
calcium;hydrogen borate;2-hydroxybenzoic acid
CID 175224140
CID 87183669
CID 87183669
2-hydroxybenzoic acid;silver
CID 87326670
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
2-hydroxybenzoic acid;hydrobromide
CID 70122828
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
chromium;2-hydroxybenzoic acid
CID 87079476
benzylazanium;2-nitrobenzoate
CID 139091257

Frequently Asked Questions

What is the IUPAC name of benzylazanium;2-carboxy-6-hydroxyphenolate?
The IUPAC name of benzylazanium;2-carboxy-6-hydroxyphenolate (CID 86748165) is benzylazanium;2-carboxy-6-hydroxyphenolate.
What is the SMILES notation for benzylazanium;2-carboxy-6-hydroxyphenolate?
The canonical SMILES for benzylazanium;2-carboxy-6-hydroxyphenolate is O=C(O)c1cccc(O)c1[O-].[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;2-carboxy-6-hydroxyphenolate?
The InChIKey is PDLNLCCNHPJPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H6O4/c8-6-7-4-2-1-3-5-7;8-5-3-1-2-4(6(5)9)7(10)11/h1-5H,6,8H2;1-3,8-9H,(H,10,11).
What are the key properties of benzylazanium;2-carboxy-6-hydroxyphenolate?
benzylazanium;2-carboxy-6-hydroxyphenolate has a molecular weight of 261.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;2-carboxy-6-hydroxyphenolate is sourced from PubChem (CID 86748165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).