5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine

C16H15Cl2N3O — CID 144721619

IUPAC5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C16H15Cl2N3O/c17-12-4-13(18)6-14(5-12)22-8-11-3-16(20)21(9-19)7-15(11)10-1-2-10/h3-7,9-10,19-20H,1-2,8H2/b19-9+,20-16+
InChIKeyXBDMEBJIYDEVNB-TZFJVSSNSA-N
MW336.22 g/mol
LogP4.19
Rot. Bonds5

About 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine (PubChem CID 144721619) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
PubChem CID144721619
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C16H15Cl2N3O/c17-12-4-13(18)6-14(5-12)22-8-11-3-16(20)21(9-19)7-15(11)10-1-2-10/h3-7,9-10,19-20H,1-2,8H2/b19-9+,20-16+
InChIKeyXBDMEBJIYDEVNB-TZFJVSSNSA-N
XLogP4.19
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.19
H-Bond Donors ≤ 52
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 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine?
The IUPAC name of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine (CID 144721619) is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine.
What is the SMILES notation for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine?
The canonical SMILES for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine is [H]/N=C/n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine?
The InChIKey is XBDMEBJIYDEVNB-TZFJVSSNSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c17-12-4-13(18)6-14(5-12)22-8-11-3-16(20)21(9-19)7-15(11)10-1-2-10/h3-7,9-10,19-20H,1-2,8H2/b19-9+,20-16+.
What are the key properties of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine?
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine has a molecular weight of 336.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-1-methanimidoylpyridin-2-imine is sourced from PubChem (CID 144721619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).