N-[chloro(oxiran-2-yl)methyl]prop-2-enamide

C6H8ClNO2 — CID 22287718

IUPACN-[chloro(oxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NC(Cl)C1CO1
InChIInChI=1S/C6H8ClNO2/c1-2-5(9)8-6(7)4-3-10-4/h2,4,6H,1,3H2,(H,8,9)
InChIKeyLODRBFJCSFKQGA-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.25
Rot. Bonds3

About N-[chloro(oxiran-2-yl)methyl]prop-2-enamide

N-[chloro(oxiran-2-yl)methyl]prop-2-enamide (PubChem CID 22287718) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is N-[chloro(oxiran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[chloro(oxiran-2-yl)methyl]prop-2-enamide
PubChem CID22287718
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC NameN-[chloro(oxiran-2-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NC(Cl)C1CO1
InChIInChI=1S/C6H8ClNO2/c1-2-5(9)8-6(7)4-3-10-4/h2,4,6H,1,3H2,(H,8,9)
InChIKeyLODRBFJCSFKQGA-UHFFFAOYSA-N
XLogP0.25
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[chloro(oxiran-2-yl)methyl]prop-2-enamide?
The IUPAC name of N-[chloro(oxiran-2-yl)methyl]prop-2-enamide (CID 22287718) is N-[chloro(oxiran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[chloro(oxiran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[chloro(oxiran-2-yl)methyl]prop-2-enamide is C=CC(=O)NC(Cl)C1CO1.
What is the InChIKey of N-[chloro(oxiran-2-yl)methyl]prop-2-enamide?
The InChIKey is LODRBFJCSFKQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-2-5(9)8-6(7)4-3-10-4/h2,4,6H,1,3H2,(H,8,9).
What are the key properties of N-[chloro(oxiran-2-yl)methyl]prop-2-enamide?
N-[chloro(oxiran-2-yl)methyl]prop-2-enamide has a molecular weight of 161.59 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(oxiran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 22287718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).