3-amino-5-carboxyphenolate

C7H6NO3- — CID 54691709

IUPAC3-amino-5-carboxyphenolate
SMILESNc1cc([O-])cc(C(=O)O)c1
InChIInChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1
InChIKeyQPEJHSFTZVMSJH-UHFFFAOYSA-M
MW152.13 g/mol
LogP0.04
Rot. Bonds1

About 3-amino-5-carboxyphenolate

3-amino-5-carboxyphenolate (PubChem CID 54691709) has the molecular formula C7H6NO3- and a molecular weight of 152.13 g/mol. Its IUPAC name is 3-amino-5-carboxyphenolate.

Molecular Properties

Compound Name3-amino-5-carboxyphenolate
PubChem CID54691709
Molecular FormulaC7H6NO3-
Molecular Weight152.13 g/mol
Exact Mass152.04
IUPAC Name3-amino-5-carboxyphenolate
SMILESNc1cc([O-])cc(C(=O)O)c1
InChIInChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1
InChIKeyQPEJHSFTZVMSJH-UHFFFAOYSA-M
XLogP0.04
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-carboxyphenolate?
The IUPAC name of 3-amino-5-carboxyphenolate (CID 54691709) is 3-amino-5-carboxyphenolate.
What is the SMILES notation for 3-amino-5-carboxyphenolate?
The canonical SMILES for 3-amino-5-carboxyphenolate is Nc1cc([O-])cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-carboxyphenolate?
The InChIKey is QPEJHSFTZVMSJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1.
What are the key properties of 3-amino-5-carboxyphenolate?
3-amino-5-carboxyphenolate has a molecular weight of 152.13 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-carboxyphenolate is sourced from PubChem (CID 54691709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).