3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid

C12H12N2O4S — CID 141380053

IUPAC3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid
SMILESNC1N=CC=CC1=Cc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C12H12N2O4S/c13-12-8(2-1-5-14-12)6-9-7-10(19(16,17)18)3-4-11(9)15/h1-7,12,15H,13H2,(H,16,17,18)
InChIKeyFMPPQVDARNFFJI-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.95
Rot. Bonds2

About 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid

3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid (PubChem CID 141380053) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid
PubChem CID141380053
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid
SMILESNC1N=CC=CC1=Cc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C12H12N2O4S/c13-12-8(2-1-5-14-12)6-9-7-10(19(16,17)18)3-4-11(9)15/h1-7,12,15H,13H2,(H,16,17,18)
InChIKeyFMPPQVDARNFFJI-UHFFFAOYSA-N
XLogP0.95
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid (CID 141380053) is 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid is NC1N=CC=CC1=Cc1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid?
The InChIKey is FMPPQVDARNFFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-12-8(2-1-5-14-12)6-9-7-10(19(16,17)18)3-4-11(9)15/h1-7,12,15H,13H2,(H,16,17,18).
What are the key properties of 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid?
3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid has a molecular weight of 280.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2H-pyridin-3-ylidene)methyl]-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 141380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).