2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile

C9H5N3O2S — CID 63203402

IUPAC2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O2S/c10-4-3-6-1-2-7-8(11-5-15-7)9(6)12(13)14/h1-2,5H,3H2
InChIKeyJVMXBSXTIAZILP-UHFFFAOYSA-N
MW219.22 g/mol
LogP2.27
Rot. Bonds2

About 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile

2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile (PubChem CID 63203402) has the molecular formula C9H5N3O2S and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
PubChem CID63203402
Molecular FormulaC9H5N3O2S
Molecular Weight219.22 g/mol
Exact Mass219.01
IUPAC Name2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O2S/c10-4-3-6-1-2-7-8(11-5-15-7)9(6)12(13)14/h1-2,5H,3H2
InChIKeyJVMXBSXTIAZILP-UHFFFAOYSA-N
XLogP2.27
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile?
The IUPAC name of 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile (CID 63203402) is 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile?
The canonical SMILES for 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile is N#CCc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile?
The InChIKey is JVMXBSXTIAZILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2S/c10-4-3-6-1-2-7-8(11-5-15-7)9(6)12(13)14/h1-2,5H,3H2.
What are the key properties of 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile?
2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile has a molecular weight of 219.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile is sourced from PubChem (CID 63203402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).