(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine

C9H9BrN2 — CID 118504147

IUPAC(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
SMILES[H]/N=C(C(\Br)=C/C)/c1cccnc1
InChIInChI=1S/C9H9BrN2/c1-2-8(10)9(11)7-4-3-5-12-6-7/h2-6,11H,1H3/b8-2+,11-9-
InChIKeyDWPXFENQBFFUIC-UDCVTLGQSA-N
MW225.09 g/mol
LogP2.75
Rot. Bonds2

About (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine

(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine (PubChem CID 118504147) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
PubChem CID118504147
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
SMILES[H]/N=C(C(\Br)=C/C)/c1cccnc1
InChIInChI=1S/C9H9BrN2/c1-2-8(10)9(11)7-4-3-5-12-6-7/h2-6,11H,1H3/b8-2+,11-9-
InChIKeyDWPXFENQBFFUIC-UDCVTLGQSA-N
XLogP2.75
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
CID 158138690
(Z)-2,3-dimethyl-1-pyridin-3-ylpent-2-ene-1,4-diimine;ethane
CID 176694483
butyl 2-imino-2-pyridin-3-ylacetate
CID 139939287
3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
(3-chloro-1,1,1-trifluoro-4-imino-4-pyridin-3-ylbut-2-en-2-yl)-methylazanium
CID 163612261
1-pyridin-3-ylpentan-1-imine
CID 19790330
propyl pyridine-3-carboximidate
CID 11819373
(3,4-dimethylphenyl)-pyridin-3-ylmethanimine
CID 22299343
2-(pyridine-3-carboximidoyl)propanedinitrile
CID 7062251
2-(pyridine-3-carboximidoyl)phenol
CID 168995056
2-oxo-2-pyridin-3-ylethanimidamide;hydrochloride
CID 141168429
cyano pyridine-3-carboximidate
CID 19734521

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The IUPAC name of (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine (CID 118504147) is (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine.
What is the SMILES notation for (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The canonical SMILES for (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine is [H]/N=C(C(\Br)=C/C)/c1cccnc1.
What is the InChIKey of (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The InChIKey is DWPXFENQBFFUIC-UDCVTLGQSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-2-8(10)9(11)7-4-3-5-12-6-7/h2-6,11H,1H3/b8-2+,11-9-.
What are the key properties of (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine has a molecular weight of 225.09 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 (E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine is sourced from PubChem (CID 118504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).