trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide

C9H13BrN2O3 — CID 88768661

IUPACtrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide
SMILESC=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H13N2O3.BrH/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13;/h5-6H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyWPXFKGQREFPXRD-UHFFFAOYSA-M
MW277.12 g/mol
LogP-1.13
Rot. Bonds3

About trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide

trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide (PubChem CID 88768661) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide
PubChem CID88768661
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Nametrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide
SMILESC=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H13N2O3.BrH/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13;/h5-6H,1H2,2-4H3;1H/q+1;/p-1
InChIKeyWPXFKGQREFPXRD-UHFFFAOYSA-M
XLogP-1.13
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium
CID 88768662
2-(1-bromoethenyl)-5-nitrofuran
CID 151316917
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
(2E)-N-hydroxy-5-nitrofuran-2-carboximidoyl chloride
CID 10888748
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786
N-(2-methylpropyl)-2-(5-nitrofuran-2-yl)prop-2-enamide
CID 21116929
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
(4-aminophenyl) 5-nitrofuran-2-carboxylate
CID 57030028

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide?
The IUPAC name of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide (CID 88768661) is trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide.
What is the SMILES notation for trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide?
The canonical SMILES for trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide is C=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide?
The InChIKey is WPXFKGQREFPXRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O3.BrH/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13;/h5-6H,1H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide?
trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide has a molecular weight of 277.12 g/mol, XLogP of -1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium bromide is sourced from PubChem (CID 88768661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).