N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide

C9H13NO2 — CID 88653849

IUPACN-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(CC1CO1)C(=O)C=C
InChIInChI=1S/C9H13NO2/c1-3-5-10(9(11)4-2)6-8-7-12-8/h3-4,8H,1-2,5-7H2
InChIKeyZKSWHAKFXBTQQQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.59
Rot. Bonds5

About N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide

N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide (PubChem CID 88653849) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide
PubChem CID88653849
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCN(CC1CO1)C(=O)C=C
InChIInChI=1S/C9H13NO2/c1-3-5-10(9(11)4-2)6-8-7-12-8/h3-4,8H,1-2,5-7H2
InChIKeyZKSWHAKFXBTQQQ-UHFFFAOYSA-N
XLogP0.59
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-N-prop-2-enylprop-2-enamide?
The IUPAC name of N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide (CID 88653849) is N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide is C=CCN(CC1CO1)C(=O)C=C.
What is the InChIKey of N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is ZKSWHAKFXBTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-5-10(9(11)4-2)6-8-7-12-8/h3-4,8H,1-2,5-7H2.
What are the key properties of N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide?
N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 167.21 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 88653849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).