3-(3-methyl-5-nitrophenoxy)pyrrolidine

C11H14N2O3 — CID 112649692

IUPAC3-(3-methyl-5-nitrophenoxy)pyrrolidine
SMILESCc1cc(OC2CCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-8-4-9(13(14)15)6-11(5-8)16-10-2-3-12-7-10/h4-6,10,12H,2-3,7H2,1H3
InChIKeyPMMDTAMIXURGKN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds3

About 3-(3-methyl-5-nitrophenoxy)pyrrolidine

3-(3-methyl-5-nitrophenoxy)pyrrolidine (PubChem CID 112649692) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(3-methyl-5-nitrophenoxy)pyrrolidine.

Molecular Properties

Compound Name3-(3-methyl-5-nitrophenoxy)pyrrolidine
PubChem CID112649692
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(3-methyl-5-nitrophenoxy)pyrrolidine
SMILESCc1cc(OC2CCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-8-4-9(13(14)15)6-11(5-8)16-10-2-3-12-7-10/h4-6,10,12H,2-3,7H2,1H3
InChIKeyPMMDTAMIXURGKN-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

3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
CID 26192104
3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
CID 46735722
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
4-(3,5-dimethylphenoxy)piperidine
CID 20735339
3-(3,5-dimethylphenoxy)azepane
CID 82019169
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
3-(3-methylphenoxy)pyrrolidine
CID 18337170
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
2-nitro-5-pyrrolidin-3-yloxypyridine
CID 82237488

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitrophenoxy)pyrrolidine?
The IUPAC name of 3-(3-methyl-5-nitrophenoxy)pyrrolidine (CID 112649692) is 3-(3-methyl-5-nitrophenoxy)pyrrolidine.
What is the SMILES notation for 3-(3-methyl-5-nitrophenoxy)pyrrolidine?
The canonical SMILES for 3-(3-methyl-5-nitrophenoxy)pyrrolidine is Cc1cc(OC2CCNC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methyl-5-nitrophenoxy)pyrrolidine?
The InChIKey is PMMDTAMIXURGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-4-9(13(14)15)6-11(5-8)16-10-2-3-12-7-10/h4-6,10,12H,2-3,7H2,1H3.
What are the key properties of 3-(3-methyl-5-nitrophenoxy)pyrrolidine?
3-(3-methyl-5-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-(3-methyl-5-nitrophenoxy)pyrrolidine is sourced from PubChem (CID 112649692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).