4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine

C10H9BrN4O3S — CID 2868607

IUPAC4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCOCC1
InChIInChI=1S/C10H9BrN4O3S/c11-6-5-7(15(16)17)10(9-8(6)12-19-13-9)14-1-3-18-4-2-14/h5H,1-4H2
InChIKeySYURFVBYQOZNLT-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.20
Rot. Bonds2

About 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine

4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine (PubChem CID 2868607) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine.

Molecular Properties

Compound Name4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine
PubChem CID2868607
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCOCC1
InChIInChI=1S/C10H9BrN4O3S/c11-6-5-7(15(16)17)10(9-8(6)12-19-13-9)14-1-3-18-4-2-14/h5H,1-4H2
InChIKeySYURFVBYQOZNLT-UHFFFAOYSA-N
XLogP2.20
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.20
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'}

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Related Compounds

7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide
CID 313562
2,1,3-Benzoxadiazole, 4-(4-morpholinyl)-7-nitro-
CID 2821617
5-(Morpholin-4-yl)-4-nitro-2,1,3-benzothiadiazole
CID 2821568
7-Bromo-5-nitro-4-piperidylbenzo[c]1,2,5-thiadiazole
CID 2940064
ST4060126
CID 5240655
4-Bromo-6-(morpholin-4-yl)-2,1,3-benzoxadiazole
CID 5303318
6-Bromo-4-(morpholin-4-yl)-2,1,3-benzoxadiazole
CID 91691317
5-Morpholin-4-yl-4-nitrobenzo[c]1,2,5-oxadiazole
CID 2836615
4-(Morpholin-4-YL)-5-nitro-2,1,3-benzoxadiazole
CID 2940458
6-(Morpholin-4-yl)-5-nitro-1-oxo-2,1lambda~5~,3-benzoxadiazole
CID 313599
4-Azaperhydroepinyl-7-bromo-5-nitrobenzo[c]1,2,5-thiadiazole
CID 5155979

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine?
The IUPAC name of 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine (CID 2868607) is 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine.
What is the SMILES notation for 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine?
The canonical SMILES for 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine is O=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCOCC1.
What is the InChIKey of 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine?
The InChIKey is SYURFVBYQOZNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c11-6-5-7(15(16)17)10(9-8(6)12-19-13-9)14-1-3-18-4-2-14/h5H,1-4H2.
What are the key properties of 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine?
4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine has a molecular weight of 345.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-5-nitro-2,1,3-benzothiadiazol-4-yl)morpholine is sourced from PubChem (CID 2868607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).