4-(azaniumylmethyl)-2-carboxyphenolate

C8H9NO3 — CID 54740958

IUPAC4-(azaniumylmethyl)-2-carboxyphenolate
SMILES[NH3+]Cc1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C8H9NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,4,9H2,(H,11,12)
InChIKeyIDKMYDUUWYPLCR-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.80
Rot. Bonds2

About 4-(azaniumylmethyl)-2-carboxyphenolate

4-(azaniumylmethyl)-2-carboxyphenolate (PubChem CID 54740958) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-(azaniumylmethyl)-2-carboxyphenolate.

Molecular Properties

Compound Name4-(azaniumylmethyl)-2-carboxyphenolate
PubChem CID54740958
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-(azaniumylmethyl)-2-carboxyphenolate
SMILES[NH3+]Cc1ccc([O-])c(C(=O)O)c1
InChIInChI=1S/C8H9NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,4,9H2,(H,11,12)
InChIKeyIDKMYDUUWYPLCR-UHFFFAOYSA-N
XLogP-0.80
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
sodium 2,4-dicarboxyphenolate
CID 159837316
2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
CID 54720840
bismuth tris(2-carboxy-4-chlorophenolate)
CID 54734267
benzylazanium;2-carboxy-6-hydroxyphenolate
CID 86748165
CID 171375610
CID 171375610
2-carboxy-4-diazoniophenolate
CID 54682470
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
sodium 2-carboxy-4-(2-nitroacetyl)phenolate
CID 141122087

Frequently Asked Questions

What is the IUPAC name of 4-(azaniumylmethyl)-2-carboxyphenolate?
The IUPAC name of 4-(azaniumylmethyl)-2-carboxyphenolate (CID 54740958) is 4-(azaniumylmethyl)-2-carboxyphenolate.
What is the SMILES notation for 4-(azaniumylmethyl)-2-carboxyphenolate?
The canonical SMILES for 4-(azaniumylmethyl)-2-carboxyphenolate is [NH3+]Cc1ccc([O-])c(C(=O)O)c1.
What is the InChIKey of 4-(azaniumylmethyl)-2-carboxyphenolate?
The InChIKey is IDKMYDUUWYPLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,4,9H2,(H,11,12).
What are the key properties of 4-(azaniumylmethyl)-2-carboxyphenolate?
4-(azaniumylmethyl)-2-carboxyphenolate has a molecular weight of 167.16 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azaniumylmethyl)-2-carboxyphenolate is sourced from PubChem (CID 54740958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).