N'-(oxiran-2-ylmethyl)but-2-enediamide

C7H10N2O3 — CID 91526217

IUPACN'-(oxiran-2-ylmethyl)but-2-enediamide
SMILESNC(=O)C=CC(=O)NCC1CO1
InChIInChI=1S/C7H10N2O3/c8-6(10)1-2-7(11)9-3-5-4-12-5/h1-2,5H,3-4H2,(H2,8,10)(H,9,11)
InChIKeyJGDYDPGHXVFWIU-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.46
Rot. Bonds4

About N'-(oxiran-2-ylmethyl)but-2-enediamide

N'-(oxiran-2-ylmethyl)but-2-enediamide (PubChem CID 91526217) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is N'-(oxiran-2-ylmethyl)but-2-enediamide.

Molecular Properties

Compound NameN'-(oxiran-2-ylmethyl)but-2-enediamide
PubChem CID91526217
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC NameN'-(oxiran-2-ylmethyl)but-2-enediamide
SMILESNC(=O)C=CC(=O)NCC1CO1
InChIInChI=1S/C7H10N2O3/c8-6(10)1-2-7(11)9-3-5-4-12-5/h1-2,5H,3-4H2,(H2,8,10)(H,9,11)
InChIKeyJGDYDPGHXVFWIU-UHFFFAOYSA-N
XLogP-1.46
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(oxiran-2-ylmethyl)but-2-enediamide?
The IUPAC name of N'-(oxiran-2-ylmethyl)but-2-enediamide (CID 91526217) is N'-(oxiran-2-ylmethyl)but-2-enediamide.
What is the SMILES notation for N'-(oxiran-2-ylmethyl)but-2-enediamide?
The canonical SMILES for N'-(oxiran-2-ylmethyl)but-2-enediamide is NC(=O)C=CC(=O)NCC1CO1.
What is the InChIKey of N'-(oxiran-2-ylmethyl)but-2-enediamide?
The InChIKey is JGDYDPGHXVFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c8-6(10)1-2-7(11)9-3-5-4-12-5/h1-2,5H,3-4H2,(H2,8,10)(H,9,11).
What are the key properties of N'-(oxiran-2-ylmethyl)but-2-enediamide?
N'-(oxiran-2-ylmethyl)but-2-enediamide has a molecular weight of 170.17 g/mol, XLogP of -1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxiran-2-ylmethyl)but-2-enediamide is sourced from PubChem (CID 91526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).