[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

C17H16BrN3O6 — CID 122249994

IUPAC[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16BrN3O6/c1-25-14-6-11(13(21(23)24)7-15(14)26-2)17(22)20-8-10(9-20)27-16-12(18)4-3-5-19-16/h3-7,10H,8-9H2,1-2H3
InChIKeyBQOQWNNPOGAJMY-UHFFFAOYSA-N
MW438.23 g/mol
LogP2.67
Rot. Bonds6

About [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 122249994) has the molecular formula C17H16BrN3O6 and a molecular weight of 438.23 g/mol. Its IUPAC name is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID122249994
Molecular FormulaC17H16BrN3O6
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Name[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H16BrN3O6/c1-25-14-6-11(13(21(23)24)7-15(14)26-2)17(22)20-8-10(9-20)27-16-12(18)4-3-5-19-16/h3-7,10H,8-9H2,1-2H3
InChIKeyBQOQWNNPOGAJMY-UHFFFAOYSA-N
XLogP2.67
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122249899
(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566046
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122250028
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(2-bromo-5-methoxyphenyl)-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122247840
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
2-[1-(2,4-dimethoxybenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249097
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249126
1-benzofuran-2-yl-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122249981
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 122249994) is [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CC(Oc3ncccc3Br)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is BQOQWNNPOGAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O6/c1-25-14-6-11(13(21(23)24)7-15(14)26-2)17(22)20-8-10(9-20)27-16-12(18)4-3-5-19-16/h3-7,10H,8-9H2,1-2H3.
What are the key properties of [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 438.23 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 122249994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).