3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde

C13H16ClNO3 — CID 81205219

IUPAC3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde
SMILESCC1COC(CO)CN1c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-8-18-11(7-17)5-15(9)13-3-2-10(6-16)4-12(13)14/h2-4,6,9,11,17H,5,7-8H2,1H3
InChIKeyVDZKXTOROLBLMA-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.74
Rot. Bonds3

About 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde

3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde (PubChem CID 81205219) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde
PubChem CID81205219
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde
SMILESCC1COC(CO)CN1c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-9-8-18-11(7-17)5-15(9)13-3-2-10(6-16)4-12(13)14/h2-4,6,9,11,17H,5,7-8H2,1H3
InChIKeyVDZKXTOROLBLMA-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde?
The IUPAC name of 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde (CID 81205219) is 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde is CC1COC(CO)CN1c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde?
The InChIKey is VDZKXTOROLBLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-8-18-11(7-17)5-15(9)13-3-2-10(6-16)4-12(13)14/h2-4,6,9,11,17H,5,7-8H2,1H3.
What are the key properties of 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde?
3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde has a molecular weight of 269.73 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzaldehyde is sourced from PubChem (CID 81205219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).