3,3-dimethyl-6-nitro-2H-1,2-benzothiazole

C9H10N2O2S — CID 90885107

IUPAC3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
SMILESCC1(C)NSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H10N2O2S/c1-9(2)7-4-3-6(11(12)13)5-8(7)14-10-9/h3-5,10H,1-2H3
InChIKeyJQLPZJSROAOKEF-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.44
Rot. Bonds1

About 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole

3,3-dimethyl-6-nitro-2H-1,2-benzothiazole (PubChem CID 90885107) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole.

Molecular Properties

Compound Name3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
PubChem CID90885107
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
SMILESCC1(C)NSc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H10N2O2S/c1-9(2)7-4-3-6(11(12)13)5-8(7)14-10-9/h3-5,10H,1-2H3
InChIKeyJQLPZJSROAOKEF-UHFFFAOYSA-N
XLogP2.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-chloropropyl)-3,3-dimethyl-6-nitro-1,2-benzothiazole
CID 54508262
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
7-nitro-2H-1,2,4-benzothiadiazine
CID 150516987
1,8,15,22-tetramethyl-4,5,11,12,18-pentanitrohexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene
CID 132566625
2,3,3-trimethyl-6-nitroindole
CID 20553389
6-nitro-3H-1-benzothiophen-2-one
CID 161308768
1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
CID 67264026
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
CID 66876753
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole?
The IUPAC name of 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole (CID 90885107) is 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole.
What is the SMILES notation for 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole?
The canonical SMILES for 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole is CC1(C)NSc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole?
The InChIKey is JQLPZJSROAOKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-9(2)7-4-3-6(11(12)13)5-8(7)14-10-9/h3-5,10H,1-2H3.
What are the key properties of 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole?
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole has a molecular weight of 210.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-nitro-2H-1,2-benzothiazole is sourced from PubChem (CID 90885107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).