methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole

C11H12N4O5 — CID 175355474

IUPACmethyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole
SMILESCOC(=O)C1CNC1.O=[N+]([O-])c1cccc2nonc12
InChIInChI=1S/C6H3N3O3.C5H9NO2/c10-9(11)5-3-1-2-4-6(5)8-12-7-4;1-8-5(7)4-2-6-3-4/h1-3H;4,6H,2-3H2,1H3
InChIKeyZECCMKHFMFMECD-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.51
Rot. Bonds2

About methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole

methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole (PubChem CID 175355474) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Namemethyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole
PubChem CID175355474
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Namemethyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole
SMILESCOC(=O)C1CNC1.O=[N+]([O-])c1cccc2nonc12
InChIInChI=1S/C6H3N3O3.C5H9NO2/c10-9(11)5-3-1-2-4-6(5)8-12-7-4;1-8-5(7)4-2-6-3-4/h1-3H;4,6H,2-3H2,1H3
InChIKeyZECCMKHFMFMECD-UHFFFAOYSA-N
XLogP0.51
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
ethyl 7-nitro-1,3-benzoxazole-2-carboxylate
CID 19994719
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
dimethyl (E)-2-[(5-nitro-2,1,3-benzoxadiazol-4-yl)amino]but-2-enedioate
CID 168567266
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881770
4-(2,1,3-benzoxadiazol-4-yl)-3-nitrobutan-2-one
CID 88694497
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325

Frequently Asked Questions

What is the IUPAC name of methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole (CID 175355474) is methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole is COC(=O)C1CNC1.O=[N+]([O-])c1cccc2nonc12.
What is the InChIKey of methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole?
The InChIKey is ZECCMKHFMFMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3.C5H9NO2/c10-9(11)5-3-1-2-4-6(5)8-12-7-4;1-8-5(7)4-2-6-3-4/h1-3H;4,6H,2-3H2,1H3.
What are the key properties of methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole?
methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole has a molecular weight of 280.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl azetidine-3-carboxylate;4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 175355474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).