2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone

C7H12BrNO3 — CID 81203713

IUPAC2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
SMILESO=C(CBr)N1CCOC(CO)C1
InChIInChI=1S/C7H12BrNO3/c8-3-7(11)9-1-2-12-6(4-9)5-10/h6,10H,1-5H2
InChIKeyCEQHAYLQUKHRPN-UHFFFAOYSA-N
MW238.08 g/mol
LogP-0.40
Rot. Bonds2

About 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone

2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone (PubChem CID 81203713) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
PubChem CID81203713
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Name2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
SMILESO=C(CBr)N1CCOC(CO)C1
InChIInChI=1S/C7H12BrNO3/c8-3-7(11)9-1-2-12-6(4-9)5-10/h6,10H,1-5H2
InChIKeyCEQHAYLQUKHRPN-UHFFFAOYSA-N
XLogP-0.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)morpholin-4-yl]-2-methoxyethanone
CID 81208943
1-[2-(hydroxymethyl)morpholin-4-yl]-2-propoxyethanone
CID 103804092
cyclopropyl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208707
5-amino-1-[2-(hydroxymethyl)morpholin-4-yl]pentan-1-one
CID 81202936
6-amino-1-[2-(hydroxymethyl)morpholin-4-yl]hexan-1-one
CID 81204003
7-amino-1-[2-(hydroxymethyl)morpholin-4-yl]heptan-1-one
CID 81203461
2-(tert-butylamino)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81202840
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
2-bromo-1-(2-propan-2-ylmorpholin-4-yl)ethanone
CID 102543735
[2-(hydroxymethyl)morpholin-4-yl]-(2-methylcyclopropyl)methanone
CID 81208013
cyclopent-3-en-1-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208885
1-[2-(hydroxymethyl)morpholin-4-yl]-2-pyrrolidin-3-ylethanone
CID 81203465

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone (CID 81203713) is 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone is O=C(CBr)N1CCOC(CO)C1.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone?
The InChIKey is CEQHAYLQUKHRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3/c8-3-7(11)9-1-2-12-6(4-9)5-10/h6,10H,1-5H2.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone?
2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone has a molecular weight of 238.08 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 81203713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).