3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine

C11H17BrN4 — CID 102786445

IUPAC3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCC(C)C2CBr)nc1C
InChIInChI=1S/C11H17BrN4/c1-7-4-5-16(10(7)6-12)11-13-8(2)9(3)14-15-11/h7,10H,4-6H2,1-3H3
InChIKeyXRCZHUREBKXCTO-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.10
Rot. Bonds2

About 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine

3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine (PubChem CID 102786445) has the molecular formula C11H17BrN4 and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
PubChem CID102786445
Molecular FormulaC11H17BrN4
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
SMILESCc1nnc(N2CCC(C)C2CBr)nc1C
InChIInChI=1S/C11H17BrN4/c1-7-4-5-16(10(7)6-12)11-13-8(2)9(3)14-15-11/h7,10H,4-6H2,1-3H3
InChIKeyXRCZHUREBKXCTO-UHFFFAOYSA-N
XLogP2.10
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.10
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 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The IUPAC name of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine (CID 102786445) is 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine is Cc1nnc(N2CCC(C)C2CBr)nc1C.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
The InChIKey is XRCZHUREBKXCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4/c1-7-4-5-16(10(7)6-12)11-13-8(2)9(3)14-15-11/h7,10H,4-6H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine?
3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine has a molecular weight of 285.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine is sourced from PubChem (CID 102786445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).