1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium

C13H19N2O3+ — CID 7381403

IUPAC1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
SMILESCc1cc(OCC[NH+]2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3/p+1
InChIKeyRTUIDSJXWGKYHC-UHFFFAOYSA-O
MW251.31 g/mol
LogP0.96
Rot. Bonds5

About 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium (PubChem CID 7381403) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
PubChem CID7381403
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
SMILESCc1cc(OCC[NH+]2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3/p+1
InChIKeyRTUIDSJXWGKYHC-UHFFFAOYSA-O
XLogP0.96
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.96
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'}

Analyze 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium 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

(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2297611
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium (CID 7381403) is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium is Cc1cc(OCC[NH+]2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium?
The InChIKey is RTUIDSJXWGKYHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O3/c1-11-10-12(4-5-13(11)15(16)17)18-9-8-14-6-2-3-7-14/h4-5,10H,2-3,6-9H2,1H3/p+1.
What are the key properties of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium?
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium has a molecular weight of 251.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 7381403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).