methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate

C11H10ClN3O — CID 91898211

IUPACmethyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate
SMILES[H]/N=C(\OC)C(C#N)/N=C/c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7,10,14H,1H3/b14-11-,15-7+
InChIKeyQCINRADHCSVHOA-SVADNLJXSA-N
MW235.67 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate

methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate (PubChem CID 91898211) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate
PubChem CID91898211
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Namemethyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate
SMILES[H]/N=C(\OC)C(C#N)/N=C/c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7,10,14H,1H3/b14-11-,15-7+
InChIKeyQCINRADHCSVHOA-SVADNLJXSA-N
XLogP2.27
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate (CID 91898211) is methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate is [H]/N=C(\OC)C(C#N)/N=C/c1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate?
The InChIKey is QCINRADHCSVHOA-SVADNLJXSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7,10,14H,1H3/b14-11-,15-7+.
What are the key properties of methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate?
methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate has a molecular weight of 235.67 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylideneamino]-2-cyanoethanimidate is sourced from PubChem (CID 91898211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).