2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide

C8H13BrN2 — CID 140655013

IUPAC2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCC=CC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h4-7H,3H2,1-2H3;1H
InChIKeyYSBDRNIJFVUTQZ-UHFFFAOYSA-N
MW217.11 g/mol
LogP-2.65
Rot. Bonds2

About 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide

2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide (PubChem CID 140655013) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide
PubChem CID140655013
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCC=CC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C8H12N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h4-7H,3H2,1-2H3;1H
InChIKeyYSBDRNIJFVUTQZ-UHFFFAOYSA-N
XLogP-2.65
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-N'-but-3-enyl-3-(methylamino)prop-2-enimidamide
CID 137476929
ethane;N-methyl-1,4-dihydroazepin-7-imine;molecular hydrogen
CID 142116842
N-methyl-1,4-dihydroazepin-7-imine
CID 142116843
2-(1,4-Dihydroazepin-7-ylideneamino)ethanamine;ethane
CID 142256419
N,5-dimethyl-1,4-dihydroazepin-7-imine
CID 142348306
2-(1,4-dihydroazepin-7-ylideneamino)-N-ethyl-N-methylethanamine
CID 143094160
(Z)-N'-methyl-N-[(Z)-prop-1-enyl]but-2-enimidamide
CID 155070878
N,5,5-trimethyl-1H-azepin-2-imine
CID 155382402
(E)-N-ethenyl-N',3,4-trimethylpent-2-enimidamide
CID 166924746
5,5-dimethyl-N-propyl-1H-azepin-2-imine
CID 174301745
2-(1,4-Dihydroazepin-7-ylideneamino)ethanamine
CID 142256420
(6E,8Z)-2-methyl-4,5-dihydro-1H-1,3-diazonine
CID 143091425

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide?
The IUPAC name of 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide (CID 140655013) is 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide is CCC=CC1=NC=C[NH+]1C.[Br-].
What is the InChIKey of 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide?
The InChIKey is YSBDRNIJFVUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h4-7H,3H2,1-2H3;1H.
What are the key properties of 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide?
2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide has a molecular weight of 217.11 g/mol, XLogP of -2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-1-methyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 140655013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).