1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine

C12H16BrN3 — CID 156877895

IUPAC1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C(=N\C=C(/C)C(C)C)n1ccnc1Br
InChIInChI=1S/C12H16BrN3/c1-5-11(15-8-10(4)9(2)3)16-7-6-14-12(16)13/h5-9H,1H2,2-4H3/b10-8+,15-11+
InChIKeyJDVOOSNUBZFNTH-WSZGUFMCSA-N
MW282.19 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine

1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine (PubChem CID 156877895) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine
PubChem CID156877895
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine
SMILESC=C/C(=N\C=C(/C)C(C)C)n1ccnc1Br
InChIInChI=1S/C12H16BrN3/c1-5-11(15-8-10(4)9(2)3)16-7-6-14-12(16)13/h5-9H,1H2,2-4H3/b10-8+,15-11+
InChIKeyJDVOOSNUBZFNTH-WSZGUFMCSA-N
XLogP3.64
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine?
The IUPAC name of 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine (CID 156877895) is 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine?
The canonical SMILES for 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine is C=C/C(=N\C=C(/C)C(C)C)n1ccnc1Br.
What is the InChIKey of 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine?
The InChIKey is JDVOOSNUBZFNTH-WSZGUFMCSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-5-11(15-8-10(4)9(2)3)16-7-6-14-12(16)13/h5-9H,1H2,2-4H3/b10-8+,15-11+.
What are the key properties of 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine?
1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine has a molecular weight of 282.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoimidazol-1-yl)-N-[(E)-2,3-dimethylbut-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 156877895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).