2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile

C15H9N3O2S — CID 174379822

IUPAC2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile
SMILESN#CCc1cccc2nc(-c3ccccc3[N+](=O)[O-])sc12
InChIInChI=1S/C15H9N3O2S/c16-9-8-10-4-3-6-12-14(10)21-15(17-12)11-5-1-2-7-13(11)18(19)20/h1-7H,8H2
InChIKeyADFQNRPIPCYBRR-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.94
Rot. Bonds3

About 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile

2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile (PubChem CID 174379822) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile
PubChem CID174379822
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile
SMILESN#CCc1cccc2nc(-c3ccccc3[N+](=O)[O-])sc12
InChIInChI=1S/C15H9N3O2S/c16-9-8-10-4-3-6-12-14(10)21-15(17-12)11-5-1-2-7-13(11)18(19)20/h1-7H,8H2
InChIKeyADFQNRPIPCYBRR-UHFFFAOYSA-N
XLogP3.94
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.94
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-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile?
The IUPAC name of 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile (CID 174379822) is 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile is N#CCc1cccc2nc(-c3ccccc3[N+](=O)[O-])sc12.
What is the InChIKey of 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile?
The InChIKey is ADFQNRPIPCYBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c16-9-8-10-4-3-6-12-14(10)21-15(17-12)11-5-1-2-7-13(11)18(19)20/h1-7H,8H2.
What are the key properties of 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile?
2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile has a molecular weight of 295.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile is sourced from PubChem (CID 174379822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).