6-nitro-1,3-benzothiazole-2-carbonitrile

C8H3N3O2S — CID 10632041

IUPAC6-nitro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H3N3O2S/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H
InChIKeyHBTRWBUZKBTJBI-UHFFFAOYSA-N
MW205.20 g/mol
LogP2.08
Rot. Bonds1

About 6-nitro-1,3-benzothiazole-2-carbonitrile

6-nitro-1,3-benzothiazole-2-carbonitrile (PubChem CID 10632041) has the molecular formula C8H3N3O2S and a molecular weight of 205.20 g/mol. Its IUPAC name is 6-nitro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-nitro-1,3-benzothiazole-2-carbonitrile
PubChem CID10632041
Molecular FormulaC8H3N3O2S
Molecular Weight205.20 g/mol
Exact Mass204.99
IUPAC Name6-nitro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C8H3N3O2S/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H
InChIKeyHBTRWBUZKBTJBI-UHFFFAOYSA-N
XLogP2.08
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-Methylbenzothiazole
CID 8446
2-Amino-6-nitrobenzothiazole
CID 22704
Benzothiazole, 2-methyl-6-nitro-
CID 76250
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
6-Nitro-2-benzothiazolesulfonamide
CID 13393427
2-(4-Nitrophenyl)Benzo[D]Thiazole
CID 827500
2-Ethyl-1,3-benzothiazole
CID 638567
5-Chloro-2-methyl-6-nitro-1,3-benzothiazole
CID 759461
2-Chloro-6-nitrobenzothiazole
CID 75476
Benzothiazole, 2-methyl-5-nitro-
CID 76251
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-nitrosoacetonitrile
CID 135460625
Propanedinitrile, [[6-(dimethylamino)-2-benzothiazolyl]methylene]-
CID 12171847

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-nitro-1,3-benzothiazole-2-carbonitrile (CID 10632041) is 6-nitro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-nitro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-nitro-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 6-nitro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is HBTRWBUZKBTJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N3O2S/c9-4-8-10-6-2-1-5(11(12)13)3-7(6)14-8/h1-3H.
What are the key properties of 6-nitro-1,3-benzothiazole-2-carbonitrile?
6-nitro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 205.20 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 10632041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).