2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

C10H21N3O6 — CID 174922819

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESNNC(=O)/C=C\C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H6N2O3/c8-4-1-7(2-5-9)3-6-10;5-6-3(7)1-2-4(8)9/h8-10H,1-6H2;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-
InChIKeyZHKJQOXCAJDBCD-BTJKTKAUSA-N
MW279.29 g/mol
LogP-3.12
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (PubChem CID 174922819) has the molecular formula C10H21N3O6 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
PubChem CID174922819
Molecular FormulaC10H21N3O6
Molecular Weight279.29 g/mol
Exact Mass279.14
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESNNC(=O)/C=C\C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C4H6N2O3/c8-4-1-7(2-5-9)3-6-10;5-6-3(7)1-2-4(8)9/h8-10H,1-6H2;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-
InChIKeyZHKJQOXCAJDBCD-BTJKTKAUSA-N
XLogP-3.12
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.29
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (CID 174922819) is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is NNC(=O)/C=C\C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The InChIKey is ZHKJQOXCAJDBCD-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H15NO3.C4H6N2O3/c8-4-1-7(2-5-9)3-6-10;5-6-3(7)1-2-4(8)9/h8-10H,1-6H2;1-2H,5H2,(H,6,7)(H,8,9)/b;2-1-.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of -3.12, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 174922819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).