2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine

C9H15BrN2 — CID 57010649

IUPAC2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine
SMILES[H]/N=C1\CC(CC)=CN(CC)C1Br
InChIInChI=1S/C9H15BrN2/c1-3-7-5-8(11)9(10)12(4-2)6-7/h6,9,11H,3-5H2,1-2H3/b11-8+
InChIKeyWQODPUAQMMUOMZ-DHZHZOJOSA-N
MW231.14 g/mol
LogP2.75
Rot. Bonds2

About 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine

2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine (PubChem CID 57010649) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine.

Molecular Properties

Compound Name2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine
PubChem CID57010649
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine
SMILES[H]/N=C1\CC(CC)=CN(CC)C1Br
InChIInChI=1S/C9H15BrN2/c1-3-7-5-8(11)9(10)12(4-2)6-7/h6,9,11H,3-5H2,1-2H3/b11-8+
InChIKeyWQODPUAQMMUOMZ-DHZHZOJOSA-N
XLogP2.75
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine?
The IUPAC name of 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine (CID 57010649) is 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine.
What is the SMILES notation for 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine?
The canonical SMILES for 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine is [H]/N=C1\CC(CC)=CN(CC)C1Br.
What is the InChIKey of 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine?
The InChIKey is WQODPUAQMMUOMZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-3-7-5-8(11)9(10)12(4-2)6-7/h6,9,11H,3-5H2,1-2H3/b11-8+.
What are the key properties of 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine?
2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine has a molecular weight of 231.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,5-diethyl-2,4-dihydropyridin-3-imine is sourced from PubChem (CID 57010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).