dimethyl 5-nitrothiophene-2,3-dicarboxylate

C8H7NO6S — CID 154194749

IUPACdimethyl 5-nitrothiophene-2,3-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1C(=O)OC
InChIInChI=1S/C8H7NO6S/c1-14-7(10)4-3-5(9(12)13)16-6(4)8(11)15-2/h3H,1-2H3
InChIKeyJGHIRJDCTACRHX-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.23
Rot. Bonds3

About dimethyl 5-nitrothiophene-2,3-dicarboxylate

dimethyl 5-nitrothiophene-2,3-dicarboxylate (PubChem CID 154194749) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is dimethyl 5-nitrothiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-nitrothiophene-2,3-dicarboxylate
PubChem CID154194749
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Namedimethyl 5-nitrothiophene-2,3-dicarboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])sc1C(=O)OC
InChIInChI=1S/C8H7NO6S/c1-14-7(10)4-3-5(9(12)13)16-6(4)8(11)15-2/h3H,1-2H3
InChIKeyJGHIRJDCTACRHX-UHFFFAOYSA-N
XLogP1.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610
methyl 5-nitro-3-(2-trimethylsilylethoxy)thiophene-2-carboxylate
CID 59821263
methyl 2-morpholin-4-yl-5-nitrothiophene-3-carboxylate
CID 11022019
dimethyl 5-sulfanylthiophene-2,3-dicarboxylate
CID 56630708
methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
CID 58679402
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608
methyl 2-[benzyl(methyl)amino]-5-nitrothiophene-3-carboxylate
CID 10859740
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
1-(2-methyl-5-nitrothiophen-3-yl)ethanone
CID 118198110
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-nitrothiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-nitrothiophene-2,3-dicarboxylate (CID 154194749) is dimethyl 5-nitrothiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-nitrothiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-nitrothiophene-2,3-dicarboxylate is COC(=O)c1cc([N+](=O)[O-])sc1C(=O)OC.
What is the InChIKey of dimethyl 5-nitrothiophene-2,3-dicarboxylate?
The InChIKey is JGHIRJDCTACRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c1-14-7(10)4-3-5(9(12)13)16-6(4)8(11)15-2/h3H,1-2H3.
What are the key properties of dimethyl 5-nitrothiophene-2,3-dicarboxylate?
dimethyl 5-nitrothiophene-2,3-dicarboxylate has a molecular weight of 245.21 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-nitrothiophene-2,3-dicarboxylate is sourced from PubChem (CID 154194749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).