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

C12H19NO3 — CID 88653515

IUPAC(E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C12H19NO3/c1-4-5-10(14)13(6-11(2)8-15-11)7-12(3)9-16-12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyMQHHCWAFKDLXRK-SNAWJCMRSA-N
MW225.29 g/mol
LogP0.97
Rot. Bonds5

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

(E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide (PubChem CID 88653515) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide
PubChem CID88653515
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C12H19NO3/c1-4-5-10(14)13(6-11(2)8-15-11)7-12(3)9-16-12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyMQHHCWAFKDLXRK-SNAWJCMRSA-N
XLogP0.97
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.97
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 (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide (CID 88653515) is (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide is C/C=C/C(=O)N(CC1(C)CO1)CC1(C)CO1.
What is the InChIKey of (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide?
The InChIKey is MQHHCWAFKDLXRK-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-10(14)13(6-11(2)8-15-11)7-12(3)9-16-12/h4-5H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide?
(E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-bis[(2-methyloxiran-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 88653515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).