5-methoxy-4-nitro-2,1,3-benzoselenadiazole

C7H5N3O3Se — CID 11065092

IUPAC5-methoxy-4-nitro-2,1,3-benzoselenadiazole
SMILESCOc1ccc2n[se]nc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3Se/c1-13-5-3-2-4-6(9-14-8-4)7(5)10(11)12/h2-3H,1H3
InChIKeyZKQLMFOUXMVIEA-UHFFFAOYSA-N
MW258.09 g/mol
LogP0.60
Rot. Bonds2

About 5-methoxy-4-nitro-2,1,3-benzoselenadiazole

5-methoxy-4-nitro-2,1,3-benzoselenadiazole (PubChem CID 11065092) has the molecular formula C7H5N3O3Se and a molecular weight of 258.09 g/mol. Its IUPAC name is 5-methoxy-4-nitro-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name5-methoxy-4-nitro-2,1,3-benzoselenadiazole
PubChem CID11065092
Molecular FormulaC7H5N3O3Se
Molecular Weight258.09 g/mol
Exact Mass258.95
IUPAC Name5-methoxy-4-nitro-2,1,3-benzoselenadiazole
SMILESCOc1ccc2n[se]nc2c1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O3Se/c1-13-5-3-2-4-6(9-14-8-4)7(5)10(11)12/h2-3H,1H3
InChIKeyZKQLMFOUXMVIEA-UHFFFAOYSA-N
XLogP0.60
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
1-azido-4-methoxy-2,3-dinitrobenzene
CID 150548251
5-methoxy-4-nitro-2H-benzimidazole
CID 22891149
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(3,6-dimethoxy-2-nitrophenyl)methylidenehydrazine
CID 168531252
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
CID 91402986
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-nitro-2,1,3-benzoselenadiazole?
The IUPAC name of 5-methoxy-4-nitro-2,1,3-benzoselenadiazole (CID 11065092) is 5-methoxy-4-nitro-2,1,3-benzoselenadiazole.
What is the SMILES notation for 5-methoxy-4-nitro-2,1,3-benzoselenadiazole?
The canonical SMILES for 5-methoxy-4-nitro-2,1,3-benzoselenadiazole is COc1ccc2n[se]nc2c1[N+](=O)[O-].
What is the InChIKey of 5-methoxy-4-nitro-2,1,3-benzoselenadiazole?
The InChIKey is ZKQLMFOUXMVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3Se/c1-13-5-3-2-4-6(9-14-8-4)7(5)10(11)12/h2-3H,1H3.
What are the key properties of 5-methoxy-4-nitro-2,1,3-benzoselenadiazole?
5-methoxy-4-nitro-2,1,3-benzoselenadiazole has a molecular weight of 258.09 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-nitro-2,1,3-benzoselenadiazole is sourced from PubChem (CID 11065092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).