3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride

C11H14Cl2N2O3 — CID 164885735

IUPAC3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)cc(OCC2CCNC2)c1
InChIInChI=1S/C11H13ClN2O3.ClH/c12-9-3-10(14(15)16)5-11(4-9)17-7-8-1-2-13-6-8;/h3-5,8,13H,1-2,6-7H2;1H
InChIKeyFFYDEHDPRUGSCO-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.66
Rot. Bonds4

About 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride

3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 164885735) has the molecular formula C11H14Cl2N2O3 and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID164885735
Molecular FormulaC11H14Cl2N2O3
Molecular Weight293.15 g/mol
Exact Mass292.04
IUPAC Name3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Cl)cc(OCC2CCNC2)c1
InChIInChI=1S/C11H13ClN2O3.ClH/c12-9-3-10(14(15)16)5-11(4-9)17-7-8-1-2-13-6-8;/h3-5,8,13H,1-2,6-7H2;1H
InChIKeyFFYDEHDPRUGSCO-UHFFFAOYSA-N
XLogP2.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.66
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'}

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Related Compounds

(3S)-3-[(3-bromo-5-chlorophenoxy)methyl]pyrrolidine;hydrochloride
CID 166175564
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CID 56830616
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
1-(cyclopropylmethoxy)-3-fluoro-5-nitrobenzene
CID 80752883
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
CID 64588096
3-[3-chloro-5-(cyclobutylmethoxy)phenyl]pyrrolidine
CID 117418768
3-[(3-chloro-5-fluorophenoxy)methyl]azetidine;hydrochloride
CID 171700439
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride (CID 164885735) is 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride is Cl.O=[N+]([O-])c1cc(Cl)cc(OCC2CCNC2)c1.
What is the InChIKey of 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is FFYDEHDPRUGSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3.ClH/c12-9-3-10(14(15)16)5-11(4-9)17-7-8-1-2-13-6-8;/h3-5,8,13H,1-2,6-7H2;1H.
What are the key properties of 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 293.15 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 164885735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).