2-carboxyphenolate;pyridin-1-ium-2,3-diamine

C12H13N3O3 — CID 139082277

IUPAC2-carboxyphenolate;pyridin-1-ium-2,3-diamine
SMILESNc1ccc[nH+]c1N.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C5H7N3/c8-6-4-2-1-3-5(6)7(9)10;6-4-2-1-3-8-5(4)7/h1-4,8H,(H,9,10);1-3H,6H2,(H2,7,8)
InChIKeyWWQVRWRWQPJIPJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.12
Rot. Bonds1

About 2-carboxyphenolate;pyridin-1-ium-2,3-diamine

2-carboxyphenolate;pyridin-1-ium-2,3-diamine (PubChem CID 139082277) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-carboxyphenolate;pyridin-1-ium-2,3-diamine.

Molecular Properties

Compound Name2-carboxyphenolate;pyridin-1-ium-2,3-diamine
PubChem CID139082277
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-carboxyphenolate;pyridin-1-ium-2,3-diamine
SMILESNc1ccc[nH+]c1N.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C5H7N3/c8-6-4-2-1-3-5(6)7(9)10;6-4-2-1-3-8-5(4)7/h1-4,8H,(H,9,10);1-3H,6H2,(H2,7,8)
InChIKeyWWQVRWRWQPJIPJ-UHFFFAOYSA-N
XLogP0.12
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;pyridin-1-ium-2,3-diamine?
The IUPAC name of 2-carboxyphenolate;pyridin-1-ium-2,3-diamine (CID 139082277) is 2-carboxyphenolate;pyridin-1-ium-2,3-diamine.
What is the SMILES notation for 2-carboxyphenolate;pyridin-1-ium-2,3-diamine?
The canonical SMILES for 2-carboxyphenolate;pyridin-1-ium-2,3-diamine is Nc1ccc[nH+]c1N.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;pyridin-1-ium-2,3-diamine?
The InChIKey is WWQVRWRWQPJIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C5H7N3/c8-6-4-2-1-3-5(6)7(9)10;6-4-2-1-3-8-5(4)7/h1-4,8H,(H,9,10);1-3H,6H2,(H2,7,8).
What are the key properties of 2-carboxyphenolate;pyridin-1-ium-2,3-diamine?
2-carboxyphenolate;pyridin-1-ium-2,3-diamine has a molecular weight of 247.25 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;pyridin-1-ium-2,3-diamine is sourced from PubChem (CID 139082277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).