[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone

C9H12BrN3OS — CID 102788006

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESCC1CCN(C(=O)c2cnns2)C1CBr
InChIInChI=1S/C9H12BrN3OS/c1-6-2-3-13(7(6)4-10)9(14)8-5-11-12-15-8/h5-7H,2-4H2,1H3
InChIKeyWTQNDMAVVSOWRN-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.78
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone (PubChem CID 102788006) has the molecular formula C9H12BrN3OS and a molecular weight of 290.19 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
PubChem CID102788006
Molecular FormulaC9H12BrN3OS
Molecular Weight290.19 g/mol
Exact Mass288.99
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
SMILESCC1CCN(C(=O)c2cnns2)C1CBr
InChIInChI=1S/C9H12BrN3OS/c1-6-2-3-13(7(6)4-10)9(14)8-5-11-12-15-8/h5-7H,2-4H2,1H3
InChIKeyWTQNDMAVVSOWRN-UHFFFAOYSA-N
XLogP1.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone (CID 102788006) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone is CC1CCN(C(=O)c2cnns2)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is WTQNDMAVVSOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3OS/c1-6-2-3-13(7(6)4-10)9(14)8-5-11-12-15-8/h5-7H,2-4H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 290.19 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 102788006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).