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

C9H13N2O3+ — CID 88768662

IUPACtrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium
SMILESC=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C
InChIInChI=1S/C9H13N2O3/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13/h5-6H,1H2,2-4H3/q+1
InChIKeySFPVLVSUYVDINR-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.86
Rot. Bonds3

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

trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium (PubChem CID 88768662) has the molecular formula C9H13N2O3+ and a molecular weight of 197.21 g/mol. Its IUPAC name is trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium
PubChem CID88768662
Molecular FormulaC9H13N2O3+
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Nametrimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium
SMILESC=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C
InChIInChI=1S/C9H13N2O3/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13/h5-6H,1H2,2-4H3/q+1
InChIKeySFPVLVSUYVDINR-UHFFFAOYSA-N
XLogP1.86
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.86
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 bromide
CID 88768661
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
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium?
The IUPAC name of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium (CID 88768662) is trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium.
What is the SMILES notation for trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium?
The canonical SMILES for trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium is C=C(c1ccc([N+](=O)[O-])o1)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium?
The InChIKey is SFPVLVSUYVDINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O3/c1-7(11(2,3)4)8-5-6-9(14-8)10(12)13/h5-6H,1H2,2-4H3/q+1.
What are the key properties of trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium?
trimethyl-[1-(5-nitrofuran-2-yl)ethenyl]azanium has a molecular weight of 197.21 g/mol, XLogP of 1.86, 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 is sourced from PubChem (CID 88768662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).