methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate

C6H7Cl2NO — CID 145374341

IUPACmethyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate
SMILESC=C(Cl)/N=C(/OC)C(=C)Cl
InChIInChI=1S/C6H7Cl2NO/c1-4(7)6(10-3)9-5(2)8/h1-2H2,3H3/b9-6+
InChIKeyQGBJHMMIFWTYJK-RMKNXTFCSA-N
MW180.03 g/mol
LogP2.49
Rot. Bonds2

About methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate

methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate (PubChem CID 145374341) has the molecular formula C6H7Cl2NO and a molecular weight of 180.03 g/mol. Its IUPAC name is methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate.

Molecular Properties

Compound Namemethyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate
PubChem CID145374341
Molecular FormulaC6H7Cl2NO
Molecular Weight180.03 g/mol
Exact Mass178.99
IUPAC Namemethyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate
SMILESC=C(Cl)/N=C(/OC)C(=C)Cl
InChIInChI=1S/C6H7Cl2NO/c1-4(7)6(10-3)9-5(2)8/h1-2H2,3H3/b9-6+
InChIKeyQGBJHMMIFWTYJK-RMKNXTFCSA-N
XLogP2.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.03
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate?
The IUPAC name of methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate (CID 145374341) is methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate.
What is the SMILES notation for methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate?
The canonical SMILES for methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate is C=C(Cl)/N=C(/OC)C(=C)Cl.
What is the InChIKey of methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate?
The InChIKey is QGBJHMMIFWTYJK-RMKNXTFCSA-N. The full InChI is InChI=1S/C6H7Cl2NO/c1-4(7)6(10-3)9-5(2)8/h1-2H2,3H3/b9-6+.
What are the key properties of methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate?
methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate has a molecular weight of 180.03 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-2-chloro-N-(1-chloroethenyl)prop-2-enimidate is sourced from PubChem (CID 145374341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).