(E)-3-acetamido-3-chloro-N-methylprop-2-enamide

C6H9ClN2O2 — CID 155185457

IUPAC(E)-3-acetamido-3-chloro-N-methylprop-2-enamide
SMILESCNC(=O)/C=C(/Cl)NC(C)=O
InChIInChI=1S/C6H9ClN2O2/c1-4(10)9-5(7)3-6(11)8-2/h3H,1-2H3,(H,8,11)(H,9,10)/b5-3-
InChIKeyYUHUDCAVZZOOJC-HYXAFXHYSA-N
MW176.60 g/mol
LogP-0.05
Rot. Bonds2

About (E)-3-acetamido-3-chloro-N-methylprop-2-enamide

(E)-3-acetamido-3-chloro-N-methylprop-2-enamide (PubChem CID 155185457) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is (E)-3-acetamido-3-chloro-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-acetamido-3-chloro-N-methylprop-2-enamide
PubChem CID155185457
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name(E)-3-acetamido-3-chloro-N-methylprop-2-enamide
SMILESCNC(=O)/C=C(/Cl)NC(C)=O
InChIInChI=1S/C6H9ClN2O2/c1-4(10)9-5(7)3-6(11)8-2/h3H,1-2H3,(H,8,11)(H,9,10)/b5-3-
InChIKeyYUHUDCAVZZOOJC-HYXAFXHYSA-N
XLogP-0.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-acetamido-3-chloro-N-methylprop-2-enamide?
The IUPAC name of (E)-3-acetamido-3-chloro-N-methylprop-2-enamide (CID 155185457) is (E)-3-acetamido-3-chloro-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-acetamido-3-chloro-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-acetamido-3-chloro-N-methylprop-2-enamide is CNC(=O)/C=C(/Cl)NC(C)=O.
What is the InChIKey of (E)-3-acetamido-3-chloro-N-methylprop-2-enamide?
The InChIKey is YUHUDCAVZZOOJC-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H9ClN2O2/c1-4(10)9-5(7)3-6(11)8-2/h3H,1-2H3,(H,8,11)(H,9,10)/b5-3-.
What are the key properties of (E)-3-acetamido-3-chloro-N-methylprop-2-enamide?
(E)-3-acetamido-3-chloro-N-methylprop-2-enamide has a molecular weight of 176.60 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetamido-3-chloro-N-methylprop-2-enamide is sourced from PubChem (CID 155185457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).