5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde

C13H16N2O4 — CID 114057694

IUPAC5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C=O)c2)C(C)CO1
InChIInChI=1S/C13H16N2O4/c1-9-8-19-10(2)6-14(9)12-3-4-13(15(17)18)11(5-12)7-16/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyGOSFSLZJMKCNFY-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.02
Rot. Bonds3

About 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde

5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde (PubChem CID 114057694) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
PubChem CID114057694
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C=O)c2)C(C)CO1
InChIInChI=1S/C13H16N2O4/c1-9-8-19-10(2)6-14(9)12-3-4-13(15(17)18)11(5-12)7-16/h3-5,7,9-10H,6,8H2,1-2H3
InChIKeyGOSFSLZJMKCNFY-UHFFFAOYSA-N
XLogP2.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde (CID 114057694) is 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde is CC1CN(c2ccc([N+](=O)[O-])c(C=O)c2)C(C)CO1.
What is the InChIKey of 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde?
The InChIKey is GOSFSLZJMKCNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-8-19-10(2)6-14(9)12-3-4-13(15(17)18)11(5-12)7-16/h3-5,7,9-10H,6,8H2,1-2H3.
What are the key properties of 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde?
5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde has a molecular weight of 264.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde is sourced from PubChem (CID 114057694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).