1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium

C15H23N2O3+ — CID 7442936

IUPAC1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
SMILESCc1ccc([N+](=O)[O-])c(OCC[NH+]2CCCCCC2)c1
InChIInChI=1S/C15H22N2O3/c1-13-6-7-14(17(18)19)15(12-13)20-11-10-16-8-4-2-3-5-9-16/h6-7,12H,2-5,8-11H2,1H3/p+1
InChIKeyBUTMLLMFIQVESW-UHFFFAOYSA-O
MW279.36 g/mol
LogP1.74
Rot. Bonds5

About 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium

1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium (PubChem CID 7442936) has the molecular formula C15H23N2O3+ and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium.

Molecular Properties

Compound Name1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
PubChem CID7442936
Molecular FormulaC15H23N2O3+
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
SMILESCc1ccc([N+](=O)[O-])c(OCC[NH+]2CCCCCC2)c1
InChIInChI=1S/C15H22N2O3/c1-13-6-7-14(17(18)19)15(12-13)20-11-10-16-8-4-2-3-5-9-16/h6-7,12H,2-5,8-11H2,1H3/p+1
InChIKeyBUTMLLMFIQVESW-UHFFFAOYSA-O
XLogP1.74
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
1-methyl-4-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2582699
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
CID 2966260
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
4-methyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 2995300
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885314
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium?
The IUPAC name of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium (CID 7442936) is 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium.
What is the SMILES notation for 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium?
The canonical SMILES for 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium is Cc1ccc([N+](=O)[O-])c(OCC[NH+]2CCCCCC2)c1.
What is the InChIKey of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium?
The InChIKey is BUTMLLMFIQVESW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O3/c1-13-6-7-14(17(18)19)15(12-13)20-11-10-16-8-4-2-3-5-9-16/h6-7,12H,2-5,8-11H2,1H3/p+1.
What are the key properties of 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium?
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium has a molecular weight of 279.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium is sourced from PubChem (CID 7442936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).