3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride

C10H13ClN2O3 — CID 131879443

IUPAC3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
SMILESCOc1ccc(C2CNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-15-10-3-2-7(8-5-11-6-8)4-9(10)12(13)14;/h2-4,8,11H,5-6H2,1H3;1H
InChIKeyPVGZALPKQHASGI-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.71
Rot. Bonds3

About 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride

3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride (PubChem CID 131879443) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
PubChem CID131879443
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
SMILESCOc1ccc(C2CNC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-15-10-3-2-7(8-5-11-6-8)4-9(10)12(13)14;/h2-4,8,11H,5-6H2,1H3;1H
InChIKeyPVGZALPKQHASGI-UHFFFAOYSA-N
XLogP1.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.71
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

(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
4-(4-methoxy-3-nitrophenyl)oxane-2,6-dione
CID 121001788
(4S)-4-(4-methoxy-3-nitrophenyl)imidazolidin-2-one
CID 171252695
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101
(2R)-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1204071
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
5-acetyl-4-(4-methoxy-3-nitrophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 50888139
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
5,6,7-trimethoxy-1-(4-methoxy-3-nitrophenyl)-2,3-dihydro-1H-indene
CID 10150215

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride (CID 131879443) is 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride is COc1ccc(C2CNC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride?
The InChIKey is PVGZALPKQHASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-15-10-3-2-7(8-5-11-6-8)4-9(10)12(13)14;/h2-4,8,11H,5-6H2,1H3;1H.
What are the key properties of 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride?
3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride is sourced from PubChem (CID 131879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).