[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone

C12H18BrN3O2 — CID 103122961

IUPAC[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)n1
InChIInChI=1S/C12H18BrN3O2/c1-12(2)8-16(7-9(6-13)18-12)11(17)10-4-5-15(3)14-10/h4-5,9H,6-8H2,1-3H3
InChIKeyDEQXBSCOIWLWFT-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.43
Rot. Bonds2

About [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone

[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 103122961) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID103122961
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)n1
InChIInChI=1S/C12H18BrN3O2/c1-12(2)8-16(7-9(6-13)18-12)11(17)10-4-5-15(3)14-10/h4-5,9H,6-8H2,1-3H3
InChIKeyDEQXBSCOIWLWFT-UHFFFAOYSA-N
XLogP1.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.43
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 [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone (CID 103122961) is [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CC(CBr)OC(C)(C)C2)n1.
What is the InChIKey of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is DEQXBSCOIWLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2)8-16(7-9(6-13)18-12)11(17)10-4-5-15(3)14-10/h4-5,9H,6-8H2,1-3H3.
What are the key properties of [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone?
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 316.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103122961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).