2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine

C12H15ClN2O3 — CID 113334615

IUPAC2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCN1
InChIInChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-7-9-3-2-4-14-9/h5-6,9,14H,2-4,7H2,1H3
InChIKeyMMJRQBSYCGBJQJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.69
Rot. Bonds4

About 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine

2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine (PubChem CID 113334615) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
PubChem CID113334615
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCN1
InChIInChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-7-9-3-2-4-14-9/h5-6,9,14H,2-4,7H2,1H3
InChIKeyMMJRQBSYCGBJQJ-UHFFFAOYSA-N
XLogP2.69
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.69
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-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
2-[3-(2,5-dimethyl-4-nitrophenoxy)propyl]pyrrolidine
CID 63181099
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
5-chloro-2-methyl-4-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 104667858
2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
CID 66099909
2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
CID 62347924

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine (CID 113334615) is 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine is Cc1cc([N+](=O)[O-])c(Cl)cc1OCC1CCCN1.
What is the InChIKey of 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is MMJRQBSYCGBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-7-9-3-2-4-14-9/h5-6,9,14H,2-4,7H2,1H3.
What are the key properties of 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine?
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 270.72 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 113334615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).