2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine

C14H19ClN2O3 — CID 69018716

IUPAC2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCCC1COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10(2)16-7-3-4-12(16)9-20-14-8-11(17(18)19)5-6-13(14)15/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyRJEKFOYQHNMLEH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.50
Rot. Bonds5

About 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine

2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine (PubChem CID 69018716) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine
PubChem CID69018716
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CCCC1COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10(2)16-7-3-4-12(16)9-20-14-8-11(17(18)19)5-6-13(14)15/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyRJEKFOYQHNMLEH-UHFFFAOYSA-N
XLogP3.50
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine 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

2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
5-[(2-chloro-5-nitrophenoxy)methyl]-2,2-dimethyloxolane
CID 116525449
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
2-(2-chloro-5-nitrophenoxy)butanenitrile
CID 63992757
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
2-[2-(2-chloro-5-nitrophenoxy)ethyl]piperidine
CID 63991171
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine?
The IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine (CID 69018716) is 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine?
The canonical SMILES for 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine is CC(C)N1CCCC1COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine?
The InChIKey is RJEKFOYQHNMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)16-7-3-4-12(16)9-20-14-8-11(17(18)19)5-6-13(14)15/h5-6,8,10,12H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine?
2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine has a molecular weight of 298.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenoxy)methyl]-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 69018716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).