(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine

C11H14N2O4 — CID 171196988

IUPAC(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
SMILESCOc1cc([C@@H]2CCN2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O4/c1-16-10-5-7(8-3-4-12-8)9(13(14)15)6-11(10)17-2/h5-6,8,12H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyPBHHUCIOONWRQS-QMMMGPOBSA-N
MW238.24 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine

(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine (PubChem CID 171196988) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
PubChem CID171196988
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
SMILESCOc1cc([C@@H]2CCN2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H14N2O4/c1-16-10-5-7(8-3-4-12-8)9(13(14)15)6-11(10)17-2/h5-6,8,12H,3-4H2,1-2H3/t8-/m0/s1
InChIKeyPBHHUCIOONWRQS-QMMMGPOBSA-N
XLogP1.65
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
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

(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737
4-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 17312554
1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
2-(2,4-dibromo-5-methoxyphenyl)azetidine
CID 130043119
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine?
The IUPAC name of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine (CID 171196988) is (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine is COc1cc([C@@H]2CCN2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine?
The InChIKey is PBHHUCIOONWRQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-10-5-7(8-3-4-12-8)9(13(14)15)6-11(10)17-2/h5-6,8,12H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine?
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine has a molecular weight of 238.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine is sourced from PubChem (CID 171196988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).