2-carboxyphenolate;pyridin-1-ium

C12H11NO3 — CID 54723183

IUPAC2-carboxyphenolate;pyridin-1-ium
SMILESO=C(O)c1ccccc1[O-].c1cc[nH+]cc1
InChIInChI=1S/C7H6O3.C5H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-4-6-5-3-1/h1-4,8H,(H,9,10);1-5H
InChIKeyONSYFGRVJCIZKU-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.96
Rot. Bonds1

About 2-carboxyphenolate;pyridin-1-ium

2-carboxyphenolate;pyridin-1-ium (PubChem CID 54723183) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-carboxyphenolate;pyridin-1-ium.

Molecular Properties

Compound Name2-carboxyphenolate;pyridin-1-ium
PubChem CID54723183
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-carboxyphenolate;pyridin-1-ium
SMILESO=C(O)c1ccccc1[O-].c1cc[nH+]cc1
InChIInChI=1S/C7H6O3.C5H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-4-6-5-3-1/h1-4,8H,(H,9,10);1-5H
InChIKeyONSYFGRVJCIZKU-UHFFFAOYSA-N
XLogP0.96
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;pyridin-1-ium?
The IUPAC name of 2-carboxyphenolate;pyridin-1-ium (CID 54723183) is 2-carboxyphenolate;pyridin-1-ium.
What is the SMILES notation for 2-carboxyphenolate;pyridin-1-ium?
The canonical SMILES for 2-carboxyphenolate;pyridin-1-ium is O=C(O)c1ccccc1[O-].c1cc[nH+]cc1.
What is the InChIKey of 2-carboxyphenolate;pyridin-1-ium?
The InChIKey is ONSYFGRVJCIZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C5H5N/c8-6-4-2-1-3-5(6)7(9)10;1-2-4-6-5-3-1/h1-4,8H,(H,9,10);1-5H.
What are the key properties of 2-carboxyphenolate;pyridin-1-ium?
2-carboxyphenolate;pyridin-1-ium has a molecular weight of 217.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;pyridin-1-ium is sourced from PubChem (CID 54723183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).