2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide

C8H12ClN3O — CID 88987512

IUPAC2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide
SMILESC=C/C(=N\C=C(/N)Cl)C(=O)N(C)C
InChIInChI=1S/C8H12ClN3O/c1-4-6(8(13)12(2)3)11-5-7(9)10/h4-5H,1,10H2,2-3H3/b7-5-,11-6+
InChIKeyMHFQQCRFNQAFMD-LAVHUSFLSA-N
MW201.66 g/mol
LogP0.70
Rot. Bonds3

About 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide

2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide (PubChem CID 88987512) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide.

Molecular Properties

Compound Name2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide
PubChem CID88987512
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide
SMILESC=C/C(=N\C=C(/N)Cl)C(=O)N(C)C
InChIInChI=1S/C8H12ClN3O/c1-4-6(8(13)12(2)3)11-5-7(9)10/h4-5H,1,10H2,2-3H3/b7-5-,11-6+
InChIKeyMHFQQCRFNQAFMD-LAVHUSFLSA-N
XLogP0.70
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide?
The IUPAC name of 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide (CID 88987512) is 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide.
What is the SMILES notation for 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide?
The canonical SMILES for 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide is C=C/C(=N\C=C(/N)Cl)C(=O)N(C)C.
What is the InChIKey of 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide?
The InChIKey is MHFQQCRFNQAFMD-LAVHUSFLSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-4-6(8(13)12(2)3)11-5-7(9)10/h4-5H,1,10H2,2-3H3/b7-5-,11-6+.
What are the key properties of 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide?
2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide has a molecular weight of 201.66 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-amino-2-chloroethenyl]imino-N,N-dimethylbut-3-enamide is sourced from PubChem (CID 88987512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).