(4-methylphenyl) 5-nitrothiophene-2-carboxylate

C12H9NO4S — CID 121014932

IUPAC(4-methylphenyl) 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H9NO4S/c1-8-2-4-9(5-3-8)17-12(14)10-6-7-11(18-10)13(15)16/h2-7H,1H3
InChIKeyYTOVGADATSNFEY-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.18
Rot. Bonds3

About (4-methylphenyl) 5-nitrothiophene-2-carboxylate

(4-methylphenyl) 5-nitrothiophene-2-carboxylate (PubChem CID 121014932) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is (4-methylphenyl) 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 5-nitrothiophene-2-carboxylate
PubChem CID121014932
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name(4-methylphenyl) 5-nitrothiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H9NO4S/c1-8-2-4-9(5-3-8)17-12(14)10-6-7-11(18-10)13(15)16/h2-7H,1H3
InChIKeyYTOVGADATSNFEY-UHFFFAOYSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.18
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

(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
CID 8765772
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
ethyl 5-nitrothiophene-2-carboximidate
CID 2726435
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-nitrothiophene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 5-nitrothiophene-2-carboxylate (CID 121014932) is (4-methylphenyl) 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 5-nitrothiophene-2-carboxylate is Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of (4-methylphenyl) 5-nitrothiophene-2-carboxylate?
The InChIKey is YTOVGADATSNFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-8-2-4-9(5-3-8)17-12(14)10-6-7-11(18-10)13(15)16/h2-7H,1H3.
What are the key properties of (4-methylphenyl) 5-nitrothiophene-2-carboxylate?
(4-methylphenyl) 5-nitrothiophene-2-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 121014932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).