4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one

C11H12N2O5 — CID 170876459

IUPAC4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
SMILESCOc1cc(C2CC(=O)N2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12N2O5/c1-17-9-3-6(7-4-11(14)12-7)8(13(15)16)5-10(9)18-2/h3,5,7H,4H2,1-2H3,(H,12,14)
InChIKeyODQKEVWCIJWHGU-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.17
Rot. Bonds4

About 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one

4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one (PubChem CID 170876459) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
PubChem CID170876459
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
SMILESCOc1cc(C2CC(=O)N2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12N2O5/c1-17-9-3-6(7-4-11(14)12-7)8(13(15)16)5-10(9)18-2/h3,5,7H,4H2,1-2H3,(H,12,14)
InChIKeyODQKEVWCIJWHGU-UHFFFAOYSA-N
XLogP1.17
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.17
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)azetidine
CID 171196988
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
4-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 17312554
4-(2-methoxy-5-methylphenyl)azetidin-2-one
CID 66350975
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844342
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
2-methylpropyl 4-(4,5-dimethoxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844329
propan-2-yl 4-(4,5-dimethoxy-2-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844338
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one?
The IUPAC name of 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one (CID 170876459) is 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one.
What is the SMILES notation for 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one?
The canonical SMILES for 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one is COc1cc(C2CC(=O)N2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one?
The InChIKey is ODQKEVWCIJWHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-17-9-3-6(7-4-11(14)12-7)8(13(15)16)5-10(9)18-2/h3,5,7H,4H2,1-2H3,(H,12,14).
What are the key properties of 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one?
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one has a molecular weight of 252.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one is sourced from PubChem (CID 170876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).