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

C13H11N3O2S — CID 103097271

IUPAC2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCC(C)(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H11N3O2S/c1-13(2,8-14)12-15-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3
InChIKeyADDWCPPLRVVVTQ-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.52
Rot. Bonds3

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

2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile (PubChem CID 103097271) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
PubChem CID103097271
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCC(C)(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H11N3O2S/c1-13(2,8-14)12-15-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3
InChIKeyADDWCPPLRVVVTQ-UHFFFAOYSA-N
XLogP3.52
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.52
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-methyl-2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097202
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
2-methyl-2-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097280
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
2-methyl-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanenitrile
CID 103097257
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)acetonitrile
CID 71250683
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile (CID 103097271) is 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile is CC(C)(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is ADDWCPPLRVVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-13(2,8-14)12-15-11(7-19-12)9-3-5-10(6-4-9)16(17)18/h3-7H,1-2H3.
What are the key properties of 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile?
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 273.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 103097271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).