ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate

C13H16BrNO2 — CID 53406809

IUPACethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCC=CCBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-2-16-13(15)11-5-7-12(8-6-11)17-10-4-3-9-14/h3-8,15H,2,9-10H2,1H3/b4-3?,15-13-
InChIKeyMFFCGAZESKFYDZ-RHKVAKLYSA-N
MW298.18 g/mol
LogP3.38
Rot. Bonds6

About ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate

ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate (PubChem CID 53406809) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
PubChem CID53406809
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nameethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCC=CCBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-2-16-13(15)11-5-7-12(8-6-11)17-10-4-3-9-14/h3-8,15H,2,9-10H2,1H3/b4-3?,15-13-
InChIKeyMFFCGAZESKFYDZ-RHKVAKLYSA-N
XLogP3.38
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
4-[6-(4-carbamimidoylphenoxy)hexa-2,4-dienoxy]benzenecarboximidamide;4-[6-(4-cyanophenoxy)hexa-2,4-dienoxy]benzonitrile;1,6-dibromohexa-2,4-diene;ethane;4-hydroxybenzonitrile
CID 158192246
ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
CID 58996541
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
ethane;ethyl 3,5-dimethylbenzenecarboximidate
CID 145326468
ethyl 1H-pyrrole-3-carboximidate
CID 136970008
ethoxycarbonyl 4-butoxybenzenecarboximidate;hydrochloride
CID 174486227
2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate?
The IUPAC name of ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate (CID 53406809) is ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate.
What is the SMILES notation for ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate?
The canonical SMILES for ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate is [H]/N=C(\OCC)c1ccc(OCC=CCBr)cc1.
What is the InChIKey of ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate?
The InChIKey is MFFCGAZESKFYDZ-RHKVAKLYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-16-13(15)11-5-7-12(8-6-11)17-10-4-3-9-14/h3-8,15H,2,9-10H2,1H3/b4-3?,15-13-.
What are the key properties of ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate?
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate has a molecular weight of 298.18 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate is sourced from PubChem (CID 53406809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).