3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine

C11H13ClN2O3 — CID 56830616

IUPAC3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-5-9(14(15)16)1-2-11(10)17-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyURJDRRUHXPRKIX-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.24
Rot. Bonds4

About 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine

3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine (PubChem CID 56830616) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
PubChem CID56830616
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCC2CCNC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-10-5-9(14(15)16)1-2-11(10)17-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyURJDRRUHXPRKIX-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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 3-[(2-chloro-4-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

3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 164885735
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
CID 64588096
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
3-[(2-chloro-4-nitrophenyl)methoxy]pyrrolidine
CID 62327911
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine (CID 56830616) is 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1ccc(OCC2CCNC2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is URJDRRUHXPRKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-10-5-9(14(15)16)1-2-11(10)17-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine?
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 256.69 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 56830616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).