(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate

C13H11NO4S — CID 8765772

IUPAC(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H11NO4S/c1-8-4-3-5-9(2)12(8)18-13(15)10-6-7-11(19-10)14(16)17/h3-7H,1-2H3
InChIKeyTVPNDXXCNUBLNL-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.49
Rot. Bonds3

About (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate

(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate (PubChem CID 8765772) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
PubChem CID8765772
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H11NO4S/c1-8-4-3-5-9(2)12(8)18-13(15)10-6-7-11(19-10)14(16)17/h3-7H,1-2H3
InChIKeyTVPNDXXCNUBLNL-UHFFFAOYSA-N
XLogP3.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 5-nitrothiophene-2-carboxylate
CID 121014932
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
N-(2-methyl-6-propan-2-ylphenyl)-5-nitrothiophene-2-carboxamide
CID 26218909
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
CID 55317876

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate (CID 8765772) is (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate is Cc1cccc(C)c1OC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate?
The InChIKey is TVPNDXXCNUBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-8-4-3-5-9(2)12(8)18-13(15)10-6-7-11(19-10)14(16)17/h3-7H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate?
(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 8765772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).