N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide

C8H12N2O4 — CID 59696082

IUPACN-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide
SMILESO=C(C#CCONC1CO1)NCCO
InChIInChI=1S/C8H12N2O4/c11-4-3-9-7(12)2-1-5-14-10-8-6-13-8/h8,10-11H,3-6H2,(H,9,12)
InChIKeyUKALTEKJIWOMPK-UHFFFAOYSA-N
MW200.19 g/mol
LogP-2.02
Rot. Bonds5

About N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide

N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide (PubChem CID 59696082) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide
PubChem CID59696082
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC NameN-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide
SMILESO=C(C#CCONC1CO1)NCCO
InChIInChI=1S/C8H12N2O4/c11-4-3-9-7(12)2-1-5-14-10-8-6-13-8/h8,10-11H,3-6H2,(H,9,12)
InChIKeyUKALTEKJIWOMPK-UHFFFAOYSA-N
XLogP-2.02
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide (CID 59696082) is N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide is O=C(C#CCONC1CO1)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide?
The InChIKey is UKALTEKJIWOMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c11-4-3-9-7(12)2-1-5-14-10-8-6-13-8/h8,10-11H,3-6H2,(H,9,12).
What are the key properties of N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide?
N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide has a molecular weight of 200.19 g/mol, XLogP of -2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(oxiran-2-ylamino)oxybut-2-ynamide is sourced from PubChem (CID 59696082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).