2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde

C12H13NO4 — CID 91756333

IUPAC2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
SMILESCOc1cc(N2CCOCC2=O)ccc1C=O
InChIInChI=1S/C12H13NO4/c1-16-11-6-10(3-2-9(11)7-14)13-4-5-17-8-12(13)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyCKQYRAYQFTYSQD-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.87
Rot. Bonds3

About 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde

2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde (PubChem CID 91756333) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
PubChem CID91756333
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde
SMILESCOc1cc(N2CCOCC2=O)ccc1C=O
InChIInChI=1S/C12H13NO4/c1-16-11-6-10(3-2-9(11)7-14)13-4-5-17-8-12(13)15/h2-3,6-7H,4-5,8H2,1H3
InChIKeyCKQYRAYQFTYSQD-UHFFFAOYSA-N
XLogP0.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
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 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde?
The IUPAC name of 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde (CID 91756333) is 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde.
What is the SMILES notation for 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde?
The canonical SMILES for 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde is COc1cc(N2CCOCC2=O)ccc1C=O.
What is the InChIKey of 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde?
The InChIKey is CKQYRAYQFTYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11-6-10(3-2-9(11)7-14)13-4-5-17-8-12(13)15/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde?
2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde has a molecular weight of 235.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3-oxomorpholin-4-yl)benzaldehyde is sourced from PubChem (CID 91756333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).