methyl N-(5-chloro-2-cyanophenyl)butanimidate

C12H13ClN2O — CID 102517263

IUPACmethyl N-(5-chloro-2-cyanophenyl)butanimidate
SMILESCCC/C(=N/c1cc(Cl)ccc1C#N)OC
InChIInChI=1S/C12H13ClN2O/c1-3-4-12(16-2)15-11-7-10(13)6-5-9(11)8-14/h5-7H,3-4H2,1-2H3/b15-12-
InChIKeyHCKQEABQMMGDGC-QINSGFPZSA-N
MW236.70 g/mol
LogP3.69
Rot. Bonds3

About methyl N-(5-chloro-2-cyanophenyl)butanimidate

methyl N-(5-chloro-2-cyanophenyl)butanimidate (PubChem CID 102517263) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is methyl N-(5-chloro-2-cyanophenyl)butanimidate.

Molecular Properties

Compound Namemethyl N-(5-chloro-2-cyanophenyl)butanimidate
PubChem CID102517263
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Namemethyl N-(5-chloro-2-cyanophenyl)butanimidate
SMILESCCC/C(=N/c1cc(Cl)ccc1C#N)OC
InChIInChI=1S/C12H13ClN2O/c1-3-4-12(16-2)15-11-7-10(13)6-5-9(11)8-14/h5-7H,3-4H2,1-2H3/b15-12-
InChIKeyHCKQEABQMMGDGC-QINSGFPZSA-N
XLogP3.69
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
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4-chloro-2-(decylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of methyl N-(5-chloro-2-cyanophenyl)butanimidate?
The IUPAC name of methyl N-(5-chloro-2-cyanophenyl)butanimidate (CID 102517263) is methyl N-(5-chloro-2-cyanophenyl)butanimidate.
What is the SMILES notation for methyl N-(5-chloro-2-cyanophenyl)butanimidate?
The canonical SMILES for methyl N-(5-chloro-2-cyanophenyl)butanimidate is CCC/C(=N/c1cc(Cl)ccc1C#N)OC.
What is the InChIKey of methyl N-(5-chloro-2-cyanophenyl)butanimidate?
The InChIKey is HCKQEABQMMGDGC-QINSGFPZSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-4-12(16-2)15-11-7-10(13)6-5-9(11)8-14/h5-7H,3-4H2,1-2H3/b15-12-.
What are the key properties of methyl N-(5-chloro-2-cyanophenyl)butanimidate?
methyl N-(5-chloro-2-cyanophenyl)butanimidate has a molecular weight of 236.70 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-chloro-2-cyanophenyl)butanimidate is sourced from PubChem (CID 102517263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).