2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid

C12H18Cl2N2O5 — CID 90478784

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)ccc1Cl.OCCN(CCO)CCO
InChIInChI=1S/C6H3Cl2NO2.C6H15NO3/c7-3-1-2-4(8)9-5(3)6(10)11;8-4-1-7(2-5-9)3-6-10/h1-2H,(H,10,11);8-10H,1-6H2
InChIKeyMXASSAQRWCPRKD-UHFFFAOYSA-N
MW341.19 g/mol
LogP0.35
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid

2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid (PubChem CID 90478784) has the molecular formula C12H18Cl2N2O5 and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid
PubChem CID90478784
Molecular FormulaC12H18Cl2N2O5
Molecular Weight341.19 g/mol
Exact Mass340.06
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(Cl)ccc1Cl.OCCN(CCO)CCO
InChIInChI=1S/C6H3Cl2NO2.C6H15NO3/c7-3-1-2-4(8)9-5(3)6(10)11;8-4-1-7(2-5-9)3-6-10/h1-2H,(H,10,11);8-10H,1-6H2
InChIKeyMXASSAQRWCPRKD-UHFFFAOYSA-N
XLogP0.35
TPSA114.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid (CID 90478784) is 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid is O=C(O)c1nc(Cl)ccc1Cl.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid?
The InChIKey is MXASSAQRWCPRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2.C6H15NO3/c7-3-1-2-4(8)9-5(3)6(10)11;8-4-1-7(2-5-9)3-6-10/h1-2H,(H,10,11);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid has a molecular weight of 341.19 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;3,6-dichloropyridine-2-carboxylic acid is sourced from PubChem (CID 90478784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).