5-(benzylamino)pyridine-2,4-dicarboxylic acid

C14H12N2O4 — CID 162423076

IUPAC5-(benzylamino)pyridine-2,4-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1
InChIInChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20)
InChIKeyFQCUGQSKLCNUQT-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.09
Rot. Bonds5

About 5-(benzylamino)pyridine-2,4-dicarboxylic acid

5-(benzylamino)pyridine-2,4-dicarboxylic acid (PubChem CID 162423076) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-(benzylamino)pyridine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(benzylamino)pyridine-2,4-dicarboxylic acid
PubChem CID162423076
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-(benzylamino)pyridine-2,4-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1
InChIInChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20)
InChIKeyFQCUGQSKLCNUQT-UHFFFAOYSA-N
XLogP2.09
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)pyridine-2,4-dicarboxylic acid?
The IUPAC name of 5-(benzylamino)pyridine-2,4-dicarboxylic acid (CID 162423076) is 5-(benzylamino)pyridine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(benzylamino)pyridine-2,4-dicarboxylic acid?
The canonical SMILES for 5-(benzylamino)pyridine-2,4-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(NCc2ccccc2)cn1.
What is the InChIKey of 5-(benzylamino)pyridine-2,4-dicarboxylic acid?
The InChIKey is FQCUGQSKLCNUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20).
What are the key properties of 5-(benzylamino)pyridine-2,4-dicarboxylic acid?
5-(benzylamino)pyridine-2,4-dicarboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)pyridine-2,4-dicarboxylic acid is sourced from PubChem (CID 162423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).