2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile

C9H5N3O2S — CID 21327485

IUPAC2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
SMILESN#CC(c1nc2ccccc2s1)[N+](=O)[O-]
InChIInChI=1S/C9H5N3O2S/c10-5-7(12(13)14)9-11-6-3-1-2-4-8(6)15-9/h1-4,7H
InChIKeyKPPDWDYVGGNHDH-UHFFFAOYSA-N
MW219.23 g/mol
LogP2.14
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile

2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile (PubChem CID 21327485) has the molecular formula C9H5N3O2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
PubChem CID21327485
Molecular FormulaC9H5N3O2S
Molecular Weight219.23 g/mol
Exact Mass219.01
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
SMILESN#CC(c1nc2ccccc2s1)[N+](=O)[O-]
InChIInChI=1S/C9H5N3O2S/c10-5-7(12(13)14)9-11-6-3-1-2-4-8(6)15-9/h1-4,7H
InChIKeyKPPDWDYVGGNHDH-UHFFFAOYSA-N
XLogP2.14
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 52.14
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-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
(2S)-2-(1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)-3-oxopropanenitrile
CID 7116316
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
CID 7712777
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
2-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-yl)acetonitrile
CID 71732793
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile (CID 21327485) is 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile is N#CC(c1nc2ccccc2s1)[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile?
The InChIKey is KPPDWDYVGGNHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2S/c10-5-7(12(13)14)9-11-6-3-1-2-4-8(6)15-9/h1-4,7H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile?
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile has a molecular weight of 219.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile is sourced from PubChem (CID 21327485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).