methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate

C9H11NO6S — CID 176656032

IUPACmethyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC(O)OC)s1
InChIInChI=1S/C9H11NO6S/c1-15-8(11)4-6-5(10(13)14)3-7(17-6)9(12)16-2/h3,8,11H,4H2,1-2H3
InChIKeyKXWYJCXORIUSOZ-UHFFFAOYSA-N
MW261.25 g/mol
LogP0.95
Rot. Bonds5

About methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate

methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate (PubChem CID 176656032) has the molecular formula C9H11NO6S and a molecular weight of 261.25 g/mol. Its IUPAC name is methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
PubChem CID176656032
Molecular FormulaC9H11NO6S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Namemethyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC(O)OC)s1
InChIInChI=1S/C9H11NO6S/c1-15-8(11)4-6-5(10(13)14)3-7(17-6)9(12)16-2/h3,8,11H,4H2,1-2H3
InChIKeyKXWYJCXORIUSOZ-UHFFFAOYSA-N
XLogP0.95
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl 5-[(1-methoxy-1-oxobutan-2-yl)amino]-4-nitrothiophene-2-carboxylate
CID 175564152
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
CID 58679402
methyl 2-fluoro-4-[(Z)-4-hydroxy-4-methoxybut-1-enyl]-5-nitrobenzoate
CID 156640196
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate (CID 176656032) is methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(CC(O)OC)s1.
What is the InChIKey of methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate?
The InChIKey is KXWYJCXORIUSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S/c1-15-8(11)4-6-5(10(13)14)3-7(17-6)9(12)16-2/h3,8,11H,4H2,1-2H3.
What are the key properties of methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate?
methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate has a molecular weight of 261.25 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 176656032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).