[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone

C14H18ClNO4 — CID 114781203

IUPAC[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(O)c2O)CC(CCl)O1
InChIInChI=1S/C14H18ClNO4/c1-14(2)8-16(7-9(6-15)20-14)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3
InChIKeyPJISJAIAROKQES-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.96
Rot. Bonds2

About [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone

[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 114781203) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID114781203
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(O)c2O)CC(CCl)O1
InChIInChI=1S/C14H18ClNO4/c1-14(2)8-16(7-9(6-15)20-14)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3
InChIKeyPJISJAIAROKQES-UHFFFAOYSA-N
XLogP1.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxyphenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 114344244
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-phenylmethanone
CID 114781210
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 114781299
(5-chloro-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781270
(2-bromo-6-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781263
2-[6-(hydroxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzoic acid
CID 114776496
(5-bromo-2-fluorophenyl)-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114781392
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2-methoxy-5-methylphenyl)methanone
CID 114781126
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(2-sulfanylphenyl)methanone
CID 107036511
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(2-chloro-3-methylphenyl)methanone
CID 114781714
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691468
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(3-chloro-4-methylphenyl)methanone
CID 114781128

Frequently Asked Questions

What is the IUPAC name of [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone (CID 114781203) is [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone is CC1(C)CN(C(=O)c2cccc(O)c2O)CC(CCl)O1.
What is the InChIKey of [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is PJISJAIAROKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2)8-16(7-9(6-15)20-14)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3.
What are the key properties of [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone?
[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 299.75 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114781203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).