4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine

C11H13N3O2S — CID 91387045

IUPAC4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SNCN2C1CCC1
InChIInChI=1S/C11H13N3O2S/c15-14(16)9-4-5-10-11(6-9)17-12-7-13(10)8-2-1-3-8/h4-6,8,12H,1-3,7H2
InChIKeyGDYANPGRRZRWDI-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.52
Rot. Bonds2

About 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine

4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine (PubChem CID 91387045) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine
PubChem CID91387045
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SNCN2C1CCC1
InChIInChI=1S/C11H13N3O2S/c15-14(16)9-4-5-10-11(6-9)17-12-7-13(10)8-2-1-3-8/h4-6,8,12H,1-3,7H2
InChIKeyGDYANPGRRZRWDI-UHFFFAOYSA-N
XLogP2.52
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-7-methyl-2,3-dihydro-1,2,4-benzothiadiazine
CID 68557678
6-nitro-1-piperidin-4-yl-2,3-dihydroindole
CID 22037978
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
CID 146103368
1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
CID 134868283
9-(2-fluoro-4-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712608
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 7070787
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
8-(2-fluoro-4-nitrophenyl)-3-thia-8-azabicyclo[3.2.1]octane
CID 126483766
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
CID 90885107

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine?
The IUPAC name of 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine (CID 91387045) is 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine.
What is the SMILES notation for 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine?
The canonical SMILES for 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine is O=[N+]([O-])c1ccc2c(c1)SNCN2C1CCC1.
What is the InChIKey of 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine?
The InChIKey is GDYANPGRRZRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-14(16)9-4-5-10-11(6-9)17-12-7-13(10)8-2-1-3-8/h4-6,8,12H,1-3,7H2.
What are the key properties of 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine?
4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine has a molecular weight of 251.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-7-nitro-2,3-dihydro-1,2,4-benzothiadiazine is sourced from PubChem (CID 91387045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).