(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine

C11H14N2O3 — CID 172578280

IUPAC(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine
SMILESCc1cc([N+](=O)[O-])ccc1OC1CN[C@H]1C
InChIInChI=1S/C11H14N2O3/c1-7-5-9(13(14)15)3-4-10(7)16-11-6-12-8(11)2/h3-5,8,11-12H,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyMRNQVPQLLFEWRL-YMNIQAILSA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds3

About (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine

(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine (PubChem CID 172578280) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine.

Molecular Properties

Compound Name(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine
PubChem CID172578280
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine
SMILESCc1cc([N+](=O)[O-])ccc1OC1CN[C@H]1C
InChIInChI=1S/C11H14N2O3/c1-7-5-9(13(14)15)3-4-10(7)16-11-6-12-8(11)2/h3-5,8,11-12H,6H2,1-2H3/t8-,11?/m0/s1
InChIKeyMRNQVPQLLFEWRL-YMNIQAILSA-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-(2-methyl-5-nitrophenoxy)azetidine
CID 62785560
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
(3S,4S)-4-(2-chloro-4-nitrophenoxy)pyrrolidin-3-ol
CID 114203460
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-methyl-4-nitro-1-phenylperoxybenzene
CID 150369813
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine?
The IUPAC name of (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine (CID 172578280) is (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine.
What is the SMILES notation for (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine?
The canonical SMILES for (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine is Cc1cc([N+](=O)[O-])ccc1OC1CN[C@H]1C.
What is the InChIKey of (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine?
The InChIKey is MRNQVPQLLFEWRL-YMNIQAILSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-5-9(13(14)15)3-4-10(7)16-11-6-12-8(11)2/h3-5,8,11-12H,6H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine?
(2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine 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 (2S)-2-methyl-3-(2-methyl-4-nitrophenoxy)azetidine is sourced from PubChem (CID 172578280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).