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

C12H16N2O3 — CID 56830431

IUPAC3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
SMILESCc1cc(OCC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-6-11(2-3-12(9)14(15)16)17-8-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7-8H2,1H3
InChIKeyGMVIEYGAXXZULC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds4

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

3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine (PubChem CID 56830431) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
PubChem CID56830431
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
SMILESCc1cc(OCC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9-6-11(2-3-12(9)14(15)16)17-8-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7-8H2,1H3
InChIKeyGMVIEYGAXXZULC-UHFFFAOYSA-N
XLogP1.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.89
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-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
4-methyl-5-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 79176367
4-(cyclopropylmethoxy)-2-nitrophenol
CID 170626751
4-[(3,4-dimethylphenoxy)methyl]piperidine;hydrochloride
CID 56831093
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
CID 63703701
3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 164885735
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
5-methyl-3-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 66277883
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine (CID 56830431) is 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine is Cc1cc(OCC2CCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is GMVIEYGAXXZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-6-11(2-3-12(9)14(15)16)17-8-10-4-5-13-7-10/h2-3,6,10,13H,4-5,7-8H2,1H3.
What are the key properties of 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine?
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 236.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 56830431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).