triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide

C17H23BrN2O3 — CID 12631407

IUPACtriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide
SMILESCC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.[Br-]
InChIInChI=1S/C17H23N2O3.BrH/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21;/h7-12H,4-6,13H2,1-3H3;1H/q+1;/p-1
InChIKeyBNAUPDYGHLPQIC-UHFFFAOYSA-M
MW383.29 g/mol
LogP1.24
Rot. Bonds7

About triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide

triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide (PubChem CID 12631407) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide
PubChem CID12631407
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Nametriethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide
SMILESCC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.[Br-]
InChIInChI=1S/C17H23N2O3.BrH/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21;/h7-12H,4-6,13H2,1-3H3;1H/q+1;/p-1
InChIKeyBNAUPDYGHLPQIC-UHFFFAOYSA-M
XLogP1.24
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.24
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'}

Analyze triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)morpholine
CID 702620
1-(2,3-Dimethylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 1377281
[5-(4-Nitrophenyl)-2-furanyl]-(1-piperidinyl)methanone
CID 791428
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
(4-Methylpiperazin-1-yl)-[5-(3-nitrophenyl)furan-2-yl]methanethione
CID 931663
1-{[5-(3-Nitrophenyl)-2-furyl]methyl}-4-phenylpiperazine
CID 1375742
[5-(2-Nitrophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
CID 1540853
N-cyclohexyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 2985947
Azocan-1-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 25161713
[4-(3-Methylphenyl)piperazin-1-yl]-[5-(2-nitrophenyl)furan-2-yl]methanethione
CID 1180953
1-[(5-Nitro-2-furyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2838362
1-[4-[4-[(5-Nitro-2-furyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2842623

Frequently Asked Questions

What is the IUPAC name of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide?
The IUPAC name of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide (CID 12631407) is triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide.
What is the SMILES notation for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide?
The canonical SMILES for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide is CC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.[Br-].
What is the InChIKey of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide?
The InChIKey is BNAUPDYGHLPQIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2O3.BrH/c1-4-19(5-2,6-3)13-16-10-11-17(22-16)14-8-7-9-15(12-14)18(20)21;/h7-12H,4-6,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide?
triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide has a molecular weight of 383.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium bromide is sourced from PubChem (CID 12631407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).