[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone

C14H17Br2NO2 — CID 81211499

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC(CBr)OCC1C
InChIInChI=1S/C14H17Br2NO2/c1-9-8-19-11(6-15)7-17(9)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3
InChIKeyVVQZNGKNLSVVQB-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.38
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone (PubChem CID 81211499) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
PubChem CID81211499
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC(CBr)OCC1C
InChIInChI=1S/C14H17Br2NO2/c1-9-8-19-11(6-15)7-17(9)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3
InChIKeyVVQZNGKNLSVVQB-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone (CID 81211499) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone is Cc1c(Br)cccc1C(=O)N1CC(CBr)OCC1C.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone?
The InChIKey is VVQZNGKNLSVVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-9-8-19-11(6-15)7-17(9)14(18)12-4-3-5-13(16)10(12)2/h3-5,9,11H,6-8H2,1-2H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone has a molecular weight of 391.10 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(3-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 81211499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).