[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone

C12H16BrNO3 — CID 81209568

IUPAC[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCOC(CBr)C2)c(C)o1
InChIInChI=1S/C12H16BrNO3/c1-8-5-11(9(2)17-8)12(15)14-3-4-16-10(6-13)7-14/h5,10H,3-4,6-7H2,1-2H3
InChIKeyJCQXDJXQNVFEJK-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.13
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone

[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 81209568) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID81209568
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCOC(CBr)C2)c(C)o1
InChIInChI=1S/C12H16BrNO3/c1-8-5-11(9(2)17-8)12(15)14-3-4-16-10(6-13)7-14/h5,10H,3-4,6-7H2,1-2H3
InChIKeyJCQXDJXQNVFEJK-UHFFFAOYSA-N
XLogP2.13
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81212071
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771247
[2-(bromomethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 81211544
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 81210351
[2-(bromomethyl)morpholin-4-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443645
(2,5-dimethylfuran-3-yl)-[4-(ethylamino)-3-methylpiperidin-1-yl]methanone
CID 114498416
[2-(bromomethyl)morpholin-4-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 81212035
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 81209568) is [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCOC(CBr)C2)c(C)o1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is JCQXDJXQNVFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8-5-11(9(2)17-8)12(15)14-3-4-16-10(6-13)7-14/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 302.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 81209568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).