[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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Related Compounds

[1-(5-nitropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 115313331
[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methanol
CID 102771576
N-[[1-(5-nitro-1,3-thiazol-2-yl)piperidin-3-yl]methyl]propan-2-amine
CID 102771315
[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 18446041
[1-(5-methyl-4-nitro-2-pyridinyl)piperidin-2-yl]methanamine
CID 83271828
[1-[(5-nitrothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 104869772
1-[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]ethanamine
CID 55127959
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
1-(5-nitro-1,3-thiazol-2-yl)azetidin-3-ol
CID 102771598
3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
CID 125488442
2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62757598
1-(5-nitro-1,3-thiazol-2-yl)piperidin-2-one
CID 154156263

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).