7-methyl-6-nitro-1,3-benzothiazole

C8H6N2O2S — CID 12588834

IUPAC7-methyl-6-nitro-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])ccc2ncsc12
InChIInChI=1S/C8H6N2O2S/c1-5-7(10(11)12)3-2-6-8(5)13-4-9-6/h2-4H,1H3
InChIKeyUCUMEKFORDYYSF-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.51
Rot. Bonds1

About 7-methyl-6-nitro-1,3-benzothiazole

7-methyl-6-nitro-1,3-benzothiazole (PubChem CID 12588834) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 7-methyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name7-methyl-6-nitro-1,3-benzothiazole
PubChem CID12588834
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name7-methyl-6-nitro-1,3-benzothiazole
SMILESCc1c([N+](=O)[O-])ccc2ncsc12
InChIInChI=1S/C8H6N2O2S/c1-5-7(10(11)12)3-2-6-8(5)13-4-9-6/h2-4H,1H3
InChIKeyUCUMEKFORDYYSF-UHFFFAOYSA-N
XLogP2.51
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 7-methyl-6-nitro-1,3-benzothiazole (CID 12588834) is 7-methyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 7-methyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 7-methyl-6-nitro-1,3-benzothiazole is Cc1c([N+](=O)[O-])ccc2ncsc12.
What is the InChIKey of 7-methyl-6-nitro-1,3-benzothiazole?
The InChIKey is UCUMEKFORDYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-5-7(10(11)12)3-2-6-8(5)13-4-9-6/h2-4H,1H3.
What are the key properties of 7-methyl-6-nitro-1,3-benzothiazole?
7-methyl-6-nitro-1,3-benzothiazole has a molecular weight of 194.22 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 12588834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).