[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone

C13H16ClNO3 — CID 81212380

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cccc(O)c1
InChIInChI=1S/C13H16ClNO3/c1-9-8-18-12(6-14)7-15(9)13(17)10-3-2-4-11(16)5-10/h2-5,9,12,16H,6-8H2,1H3
InChIKeyQVPUOCIRTWQCII-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.86
Rot. Bonds2

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone (PubChem CID 81212380) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone
PubChem CID81212380
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1cccc(O)c1
InChIInChI=1S/C13H16ClNO3/c1-9-8-18-12(6-14)7-15(9)13(17)10-3-2-4-11(16)5-10/h2-5,9,12,16H,6-8H2,1H3
InChIKeyQVPUOCIRTWQCII-UHFFFAOYSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone (CID 81212380) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone is CC1COC(CCl)CN1C(=O)c1cccc(O)c1.
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is QVPUOCIRTWQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-8-18-12(6-14)7-15(9)13(17)10-3-2-4-11(16)5-10/h2-5,9,12,16H,6-8H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 269.73 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 81212380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).