(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride

C11H15ClN2O3 — CID 67804264

IUPAC(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C11H14N2O3.ClH/c14-13(15)10-4-1-5-11(7-10)16-8-9-3-2-6-12-9;/h1,4-5,7,9,12H,2-3,6,8H2;1H/t9-;/m0./s1
InChIKeyMDKKPLPHRMLCJW-FVGYRXGTSA-N
MW258.70 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride

(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 67804264) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID67804264
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2)c1
InChIInChI=1S/C11H14N2O3.ClH/c14-13(15)10-4-1-5-11(7-10)16-8-9-3-2-6-12-9;/h1,4-5,7,9,12H,2-3,6,8H2;1H/t9-;/m0./s1
InChIKeyMDKKPLPHRMLCJW-FVGYRXGTSA-N
XLogP2.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.15
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

2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416
2-[(3-ethoxy-5-nitrophenoxy)methyl]pyrrolidine
CID 80744438
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
2-[2-(3-nitrophenoxy)ethyl]piperazine
CID 152752054
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
N-[3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]acetamide;hydrochloride
CID 67804532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride (CID 67804264) is (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride is Cl.O=[N+]([O-])c1cccc(OC[C@@H]2CCCN2)c1.
What is the InChIKey of (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is MDKKPLPHRMLCJW-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c14-13(15)10-4-1-5-11(7-10)16-8-9-3-2-6-12-9;/h1,4-5,7,9,12H,2-3,6,8H2;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 258.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 67804264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).