2-bromo-1-pyridin-2-ylpropane-1,3-diimine

C8H8BrN3 — CID 123425732

IUPAC2-bromo-1-pyridin-2-ylpropane-1,3-diimine
SMILES[H]/N=C(/c1ccccn1)C(Br)/C=N/[H]
InChIInChI=1S/C8H8BrN3/c9-6(5-10)8(11)7-3-1-2-4-12-7/h1-6,10-11H/b10-5+,11-8+
InChIKeyTVVZTXYPCMDYSP-TVNUJMIRSA-N
MW226.08 g/mol
LogP1.86
Rot. Bonds3

About 2-bromo-1-pyridin-2-ylpropane-1,3-diimine

2-bromo-1-pyridin-2-ylpropane-1,3-diimine (PubChem CID 123425732) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 2-bromo-1-pyridin-2-ylpropane-1,3-diimine.

Molecular Properties

Compound Name2-bromo-1-pyridin-2-ylpropane-1,3-diimine
PubChem CID123425732
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name2-bromo-1-pyridin-2-ylpropane-1,3-diimine
SMILES[H]/N=C(/c1ccccn1)C(Br)/C=N/[H]
InChIInChI=1S/C8H8BrN3/c9-6(5-10)8(11)7-3-1-2-4-12-7/h1-6,10-11H/b10-5+,11-8+
InChIKeyTVVZTXYPCMDYSP-TVNUJMIRSA-N
XLogP1.86
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-2-ylethane-1,2-diimine
CID 174501150
(Z)-3-imino-2-methyl-1-pyridin-2-ylprop-1-en-1-amine
CID 142933408
3-hydroxy-2-methanimidoyl-3-pyridin-2-ylprop-2-enoic acid
CID 173298089
butan-1-imine;pyridine-2-carboxamide
CID 143815208
palladium(2+);bis([N-(pyridine-2-carboximidoyl)-C-pyridin-2-ylcarbonimidoyl]azanide)
CID 139149323
2-[(3Z)-penta-1,3-dien-3-yl]pyridine
CID 147592446
2-[(E)-1,2-dichloroethenyl]pyridine
CID 146396959
(1Z,3Z)-1,4-dipyridin-2-ylbuta-1,3-diene-1,4-diamine
CID 145275038
(Z)-4,4,5,5,5-pentafluoro-3-imino-1-pyridin-2-ylpent-1-en-1-amine
CID 163705086
4-pyridin-2-ylbutan-1-imine
CID 91482132
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
2-[(Z)-pent-2-en-2-yl]pyridine
CID 45079825

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyridin-2-ylpropane-1,3-diimine?
The IUPAC name of 2-bromo-1-pyridin-2-ylpropane-1,3-diimine (CID 123425732) is 2-bromo-1-pyridin-2-ylpropane-1,3-diimine.
What is the SMILES notation for 2-bromo-1-pyridin-2-ylpropane-1,3-diimine?
The canonical SMILES for 2-bromo-1-pyridin-2-ylpropane-1,3-diimine is [H]/N=C(/c1ccccn1)C(Br)/C=N/[H].
What is the InChIKey of 2-bromo-1-pyridin-2-ylpropane-1,3-diimine?
The InChIKey is TVVZTXYPCMDYSP-TVNUJMIRSA-N. The full InChI is InChI=1S/C8H8BrN3/c9-6(5-10)8(11)7-3-1-2-4-12-7/h1-6,10-11H/b10-5+,11-8+.
What are the key properties of 2-bromo-1-pyridin-2-ylpropane-1,3-diimine?
2-bromo-1-pyridin-2-ylpropane-1,3-diimine has a molecular weight of 226.08 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyridin-2-ylpropane-1,3-diimine is sourced from PubChem (CID 123425732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).