2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine

C11H13ClN2O3 — CID 54140908

IUPAC2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(Cl)c(OCC2CCCN2)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-4-3-9(14(15)16)6-11(10)17-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2
InChIKeyOBACVTHHPHCMBF-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.38
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine

2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine (PubChem CID 54140908) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
PubChem CID54140908
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(Cl)c(OCC2CCCN2)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-4-3-9(14(15)16)6-11(10)17-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2
InChIKeyOBACVTHHPHCMBF-UHFFFAOYSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
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]pyrrolidine 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-(2-chloro-5-nitrophenoxy)ethyl]piperidine
CID 63991171
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
5-nitro-2-[[(2R)-pyrrolidin-2-yl]methoxy]-1,3-benzoxazole
CID 97177921
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine (CID 54140908) is 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1ccc(Cl)c(OCC2CCCN2)c1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is OBACVTHHPHCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-10-4-3-9(14(15)16)6-11(10)17-7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2.
What are the key properties of 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine?
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 256.69 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 54140908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).