2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile

C12H9N3O2S — CID 55155288

IUPAC2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(CC#N)cs1
InChIInChI=1S/C12H9N3O2S/c1-8-2-3-10(15(16)17)6-11(8)12-14-9(4-5-13)7-18-12/h2-3,6-7H,4H2,1H3
InChIKeyPEGGAMNQYKCDPO-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 55155288) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID55155288
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1nc(CC#N)cs1
InChIInChI=1S/C12H9N3O2S/c1-8-2-3-10(15(16)17)6-11(8)12-14-9(4-5-13)7-18-12/h2-3,6-7H,4H2,1H3
InChIKeyPEGGAMNQYKCDPO-UHFFFAOYSA-N
XLogP3.09
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.09
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-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile (CID 55155288) is 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile is Cc1ccc([N+](=O)[O-])cc1-c1nc(CC#N)cs1.
What is the InChIKey of 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is PEGGAMNQYKCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-8-2-3-10(15(16)17)6-11(8)12-14-9(4-5-13)7-18-12/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 259.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 55155288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).