[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate

C13H15NO4S — CID 98786067

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
SMILESO=C(OC[C@H]1C[C@H]2CC[C@H]1C2)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4S/c15-13(11-5-12(14(16)17)19-7-11)18-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2/t8-,9-,10+/m0/s1
InChIKeyCQRFSZOLLHRUKT-LPEHRKFASA-N
MW281.33 g/mol
LogP3.25
Rot. Bonds4

About [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate

[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate (PubChem CID 98786067) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
PubChem CID98786067
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate
SMILESO=C(OC[C@H]1C[C@H]2CC[C@H]1C2)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4S/c15-13(11-5-12(14(16)17)19-7-11)18-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2/t8-,9-,10+/m0/s1
InChIKeyCQRFSZOLLHRUKT-LPEHRKFASA-N
XLogP3.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.25
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 [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate (CID 98786067) is [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate is O=C(OC[C@H]1C[C@H]2CC[C@H]1C2)c1csc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate?
The InChIKey is CQRFSZOLLHRUKT-LPEHRKFASA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(11-5-12(14(16)17)19-7-11)18-6-10-4-8-1-2-9(10)3-8/h5,7-10H,1-4,6H2/t8-,9-,10+/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate?
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl 5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 98786067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).