trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide

C8H14BrN2O3+ — CID 126957165

IUPACtrimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
SMILESBr.C[N+](C)(C)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H13N2O3.BrH/c1-10(2,3)6-7-4-5-8(13-7)9(11)12;/h4-5H,6H2,1-3H3;1H/q+1;
InChIKeySZFZEDPSEDDFSY-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.97
Rot. Bonds3

About trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide

trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide (PubChem CID 126957165) has the molecular formula C8H14BrN2O3+ and a molecular weight of 266.12 g/mol. Its IUPAC name is trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide.

Molecular Properties

Compound Nametrimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
PubChem CID126957165
Molecular FormulaC8H14BrN2O3+
Molecular Weight266.12 g/mol
Exact Mass265.02
IUPAC Nametrimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
SMILESBr.C[N+](C)(C)Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H13N2O3.BrH/c1-10(2,3)6-7-4-5-8(13-7)9(11)12;/h4-5H,6H2,1-3H3;1H/q+1;
InChIKeySZFZEDPSEDDFSY-UHFFFAOYSA-N
XLogP1.97
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 51.97
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

N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(5-nitrofuran-2-yl)methanamine
CID 13211642
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
CID 62335414
1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
CID 6940236
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787
3-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclobutan-1-amine
CID 115671696
2-(2-methylhexyl)-5-nitrofuran
CID 126555435

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide?
The IUPAC name of trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide (CID 126957165) is trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide.
What is the SMILES notation for trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide?
The canonical SMILES for trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide is Br.C[N+](C)(C)Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide?
The InChIKey is SZFZEDPSEDDFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O3.BrH/c1-10(2,3)6-7-4-5-8(13-7)9(11)12;/h4-5H,6H2,1-3H3;1H/q+1;.
What are the key properties of trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide?
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide has a molecular weight of 266.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide is sourced from PubChem (CID 126957165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).