[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

C9H13BrN4O — CID 131031529

IUPAC[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC1(CBr)CCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C9H13BrN4O/c1-9(5-10)2-3-14(6-9)8(15)7-4-11-13-12-7/h4H,2-3,5-6H2,1H3,(H,11,12,13)
InChIKeyDITXVIHEKUINJF-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.05
Rot. Bonds2

About [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone

[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 131031529) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID131031529
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC1(CBr)CCN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C9H13BrN4O/c1-9(5-10)2-3-14(6-9)8(15)7-4-11-13-12-7/h4H,2-3,5-6H2,1H3,(H,11,12,13)
InChIKeyDITXVIHEKUINJF-UHFFFAOYSA-N
XLogP1.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone (CID 131031529) is [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is CC1(CBr)CCN(C(=O)c2cn[nH]n2)C1.
What is the InChIKey of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is DITXVIHEKUINJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-9(5-10)2-3-14(6-9)8(15)7-4-11-13-12-7/h4H,2-3,5-6H2,1H3,(H,11,12,13).
What are the key properties of [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone?
[3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 273.13 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 131031529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).