5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide

C16H14BrCl2N3O — CID 144721556

IUPAC5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C16H14BrCl2N3O/c17-16(21)22-7-14(9-1-2-9)10(3-15(22)20)8-23-13-5-11(18)4-12(19)6-13/h3-7,9,20-21H,1-2,8H2/b20-15+,21-16+
InChIKeyVLRZYESZBPGYMK-YJKAXRSRSA-N
MW415.12 g/mol
LogP4.91
Rot. Bonds4

About 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide (PubChem CID 144721556) has the molecular formula C16H14BrCl2N3O and a molecular weight of 415.12 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide
PubChem CID144721556
Molecular FormulaC16H14BrCl2N3O
Molecular Weight415.12 g/mol
Exact Mass412.97
IUPAC Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide
SMILES[H]/N=C(\Br)n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H]
InChIInChI=1S/C16H14BrCl2N3O/c17-16(21)22-7-14(9-1-2-9)10(3-15(22)20)8-23-13-5-11(18)4-12(19)6-13/h3-7,9,20-21H,1-2,8H2/b20-15+,21-16+
InChIKeyVLRZYESZBPGYMK-YJKAXRSRSA-N
XLogP4.91
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.12
LogP ≤ 54.91
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]-2-iminopyridine-1-carboximidoyl bromide?
The IUPAC name of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide (CID 144721556) is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide.
What is the SMILES notation for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide?
The canonical SMILES for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide is [H]/N=C(\Br)n1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide?
The InChIKey is VLRZYESZBPGYMK-YJKAXRSRSA-N. The full InChI is InChI=1S/C16H14BrCl2N3O/c17-16(21)22-7-14(9-1-2-9)10(3-15(22)20)8-23-13-5-11(18)4-12(19)6-13/h3-7,9,20-21H,1-2,8H2/b20-15+,21-16+.
What are the key properties of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide?
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-iminopyridine-1-carboximidoyl bromide has a molecular weight of 415.12 g/mol, XLogP of 4.91, 4 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]-2-iminopyridine-1-carboximidoyl bromide is sourced from PubChem (CID 144721556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).