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

C13H17ClN2O3 — CID 62478362

IUPAC2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCCCC2CCCN2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c14-12-9-11(5-6-13(12)16(17)18)19-8-2-4-10-3-1-7-15-10/h5-6,9-10,15H,1-4,7-8H2
InChIKeyCXWAITIXJSZSHF-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.16
Rot. Bonds6

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

2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine (PubChem CID 62478362) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
PubChem CID62478362
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(OCCCC2CCCN2)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c14-12-9-11(5-6-13(12)16(17)18)19-8-2-4-10-3-1-7-15-10/h5-6,9-10,15H,1-4,7-8H2
InChIKeyCXWAITIXJSZSHF-UHFFFAOYSA-N
XLogP3.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879
2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
CID 63181099
2-[3-(2-fluoro-5-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 114416735
2-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]pyrrolidine
CID 55076470
2-nitro-5-[4-(2-piperidin-2-ylethoxy)phenoxy]aniline
CID 54174237
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
2-[3-(2,4,6-trichlorophenoxy)propyl]pyrrolidine
CID 62479611
7-(3-pyrrolidin-2-ylpropoxy)quinoline
CID 107313758
N-(3-chloro-4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 82865738
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine?
The IUPAC name of 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine (CID 62478362) is 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine is O=[N+]([O-])c1ccc(OCCCC2CCCN2)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine?
The InChIKey is CXWAITIXJSZSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-12-9-11(5-6-13(12)16(17)18)19-8-2-4-10-3-1-7-15-10/h5-6,9-10,15H,1-4,7-8H2.
What are the key properties of 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine?
2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine has a molecular weight of 284.74 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-nitrophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 62478362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).