methyl 5-chloro-4-nitrothiophene-2-carboxylate

C6H4ClNO4S — CID 13205564

IUPACmethyl 5-chloro-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C6H4ClNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3
InChIKeyIJSXVHIIYIMVTM-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.10
Rot. Bonds2

About methyl 5-chloro-4-nitrothiophene-2-carboxylate

methyl 5-chloro-4-nitrothiophene-2-carboxylate (PubChem CID 13205564) has the molecular formula C6H4ClNO4S and a molecular weight of 221.62 g/mol. Its IUPAC name is methyl 5-chloro-4-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-nitrothiophene-2-carboxylate
PubChem CID13205564
Molecular FormulaC6H4ClNO4S
Molecular Weight221.62 g/mol
Exact Mass220.95
IUPAC Namemethyl 5-chloro-4-nitrothiophene-2-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C6H4ClNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3
InChIKeyIJSXVHIIYIMVTM-UHFFFAOYSA-N
XLogP2.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-nitrothiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-nitrothiophene-2-carboxylate (CID 13205564) is methyl 5-chloro-4-nitrothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-nitrothiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-nitrothiophene-2-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of methyl 5-chloro-4-nitrothiophene-2-carboxylate?
The InChIKey is IJSXVHIIYIMVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3.
What are the key properties of methyl 5-chloro-4-nitrothiophene-2-carboxylate?
methyl 5-chloro-4-nitrothiophene-2-carboxylate has a molecular weight of 221.62 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-nitrothiophene-2-carboxylate is sourced from PubChem (CID 13205564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).