4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol

C11H14N2O4 — CID 63703701

IUPAC4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
SMILESCc1cc(OC2CNCC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-4-8(2-3-9(7)13(15)16)17-11-6-12-5-10(11)14/h2-4,10-12,14H,5-6H2,1H3
InChIKeyRARGIYDKAVJHAQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.61
Rot. Bonds3

About 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol

4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol (PubChem CID 63703701) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
PubChem CID63703701
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol
SMILESCc1cc(OC2CNCC2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-4-8(2-3-9(7)13(15)16)17-11-6-12-5-10(11)14/h2-4,10-12,14H,5-6H2,1H3
InChIKeyRARGIYDKAVJHAQ-UHFFFAOYSA-N
XLogP0.61
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
CID 174817003
4-(2-methyl-3-nitrophenoxy)pyrrolidin-3-ol
CID 55232188
4-(3-bromocyclobutyl)oxy-2-methyl-1-nitrobenzene
CID 66343559
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
N-ethyl-2-methoxy-3-(3-methyl-4-nitrophenoxy)cyclobutan-1-amine
CID 104674218
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464
4-(4-iodophenoxy)pyrrolidin-3-ol
CID 63702649
[(3R,4R)-4-(3,4-dimethylphenoxy)pyrrolidin-3-yl] acetate
CID 70545504
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol?
The IUPAC name of 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol (CID 63703701) is 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol.
What is the SMILES notation for 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol?
The canonical SMILES for 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol is Cc1cc(OC2CNCC2O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol?
The InChIKey is RARGIYDKAVJHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-4-8(2-3-9(7)13(15)16)17-11-6-12-5-10(11)14/h2-4,10-12,14H,5-6H2,1H3.
What are the key properties of 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol?
4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol has a molecular weight of 238.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-nitrophenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 63703701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).