[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine

C8H12N4O2S — CID 102771476

IUPAC[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H12N4O2S/c9-4-6-2-1-3-11(6)8-10-5-7(15-8)12(13)14/h5-6H,1-4,9H2
InChIKeyOYQMEPTVYFJVEY-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.98
Rot. Bonds3

About [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine

[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine (PubChem CID 102771476) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
PubChem CID102771476
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H12N4O2S/c9-4-6-2-1-3-11(6)8-10-5-7(15-8)12(13)14/h5-6H,1-4,9H2
InChIKeyOYQMEPTVYFJVEY-UHFFFAOYSA-N
XLogP0.98
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine (CID 102771476) is [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine is NCC1CCCN1c1ncc([N+](=O)[O-])s1.
What is the InChIKey of [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine?
The InChIKey is OYQMEPTVYFJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c9-4-6-2-1-3-11(6)8-10-5-7(15-8)12(13)14/h5-6H,1-4,9H2.
What are the key properties of [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine?
[1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine has a molecular weight of 228.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitro-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 102771476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).