1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine

C9H12N2O2S — CID 2845949

IUPAC1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-11(13)9-4-3-8(14-9)7-10-5-1-2-6-10/h3-4H,1-2,5-7H2
InChIKeyVCLMXOWIEVDWBF-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.25
Rot. Bonds3

About 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine

1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine (PubChem CID 2845949) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine
PubChem CID2845949
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-11(13)9-4-3-8(14-9)7-10-5-1-2-6-10/h3-4H,1-2,5-7H2
InChIKeyVCLMXOWIEVDWBF-UHFFFAOYSA-N
XLogP2.25
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine (CID 2845949) is 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine is O=[N+]([O-])c1ccc(CN2CCCC2)s1.
What is the InChIKey of 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine?
The InChIKey is VCLMXOWIEVDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-11(13)9-4-3-8(14-9)7-10-5-1-2-6-10/h3-4H,1-2,5-7H2.
What are the key properties of 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine?
1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine has a molecular weight of 212.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 2845949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).