N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide

C11H17NO3 — CID 88653858

IUPACN,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C11H17NO3/c1-4-9(13)12(5-10(2)7-14-10)6-11(3)8-15-11/h4H,1,5-8H2,2-3H3
InChIKeyAAUCGJVQCDPDPD-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.58
Rot. Bonds5

About N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide

N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide (PubChem CID 88653858) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide
PubChem CID88653858
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC NameN,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C11H17NO3/c1-4-9(13)12(5-10(2)7-14-10)6-11(3)8-15-11/h4H,1,5-8H2,2-3H3
InChIKeyAAUCGJVQCDPDPD-UHFFFAOYSA-N
XLogP0.58
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.58
H-Bond Donors ≤ 50
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,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The IUPAC name of N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide (CID 88653858) is N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide is C=CC(=O)N(CC1(C)CO1)CC1(C)CO1.
What is the InChIKey of N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
The InChIKey is AAUCGJVQCDPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-9(13)12(5-10(2)7-14-10)6-11(3)8-15-11/h4H,1,5-8H2,2-3H3.
What are the key properties of N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide?
N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide has a molecular weight of 211.26 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-methyloxiran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 88653858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).