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

C11H14N2O3 — CID 62911830

IUPAC3-(4-methyl-3-nitrophenoxy)pyrrolidine
SMILESCc1ccc(OC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-8-2-3-9(6-11(8)13(14)15)16-10-4-5-12-7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyOLMYXJGBOCQXPS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds3

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

3-(4-methyl-3-nitrophenoxy)pyrrolidine (PubChem CID 62911830) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenoxy)pyrrolidine.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenoxy)pyrrolidine
PubChem CID62911830
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(4-methyl-3-nitrophenoxy)pyrrolidine
SMILESCc1ccc(OC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O3/c1-8-2-3-9(6-11(8)13(14)15)16-10-4-5-12-7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKeyOLMYXJGBOCQXPS-UHFFFAOYSA-N
XLogP1.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.64
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-(4-methoxy-2-nitrophenoxy)pyrrolidine
CID 115460380
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613
2-methyl-3-nitro-6-pyrrolidin-3-yloxypyridine
CID 66883552
(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
CID 83013093
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
2-nitro-5-pyrrolidin-3-yloxypyridine
CID 82237488
3-(4-methylphenoxy)pyrrolidine
CID 18337173
4-(4-methyl-3-nitrophenoxy)cyclohexane-1-carbohydrazide
CID 126751025
(3R)-3-(3,4-dimethylphenoxy)piperidine
CID 26191417
heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
CID 174817003
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenoxy)pyrrolidine?
The IUPAC name of 3-(4-methyl-3-nitrophenoxy)pyrrolidine (CID 62911830) is 3-(4-methyl-3-nitrophenoxy)pyrrolidine.
What is the SMILES notation for 3-(4-methyl-3-nitrophenoxy)pyrrolidine?
The canonical SMILES for 3-(4-methyl-3-nitrophenoxy)pyrrolidine is Cc1ccc(OC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitrophenoxy)pyrrolidine?
The InChIKey is OLMYXJGBOCQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-2-3-9(6-11(8)13(14)15)16-10-4-5-12-7-10/h2-3,6,10,12H,4-5,7H2,1H3.
What are the key properties of 3-(4-methyl-3-nitrophenoxy)pyrrolidine?
3-(4-methyl-3-nitrophenoxy)pyrrolidine has a molecular weight of 222.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenoxy)pyrrolidine is sourced from PubChem (CID 62911830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).