4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid

C12H12N2O8 — CID 11580439

IUPAC4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)nc(C(=O)O)c1
InChIInChI=1S/C12H12N2O8/c15-9(16)4-14(5-10(17)18)3-6-1-7(11(19)20)13-8(2-6)12(21)22/h1-2H,3-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyFXTFNSMGGUAWRR-UHFFFAOYSA-N
MW312.23 g/mol
LogP-0.55
Rot. Bonds8

About 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid

4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid (PubChem CID 11580439) has the molecular formula C12H12N2O8 and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid
PubChem CID11580439
Molecular FormulaC12H12N2O8
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)nc(C(=O)O)c1
InChIInChI=1S/C12H12N2O8/c15-9(16)4-14(5-10(17)18)3-6-1-7(11(19)20)13-8(2-6)12(21)22/h1-2H,3-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyFXTFNSMGGUAWRR-UHFFFAOYSA-N
XLogP-0.55
TPSA165.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid (CID 11580439) is 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid is O=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)nc(C(=O)O)c1.
What is the InChIKey of 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid?
The InChIKey is FXTFNSMGGUAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O8/c15-9(16)4-14(5-10(17)18)3-6-1-7(11(19)20)13-8(2-6)12(21)22/h1-2H,3-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid?
4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 312.23 g/mol, XLogP of -0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(carboxymethyl)amino]methyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 11580439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).