4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde

C13H13NO6 — CID 63905654

IUPAC4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)C1CC1
InChIInChI=1S/C13H13NO6/c1-19-12-4-9(6-15)10(14(17)18)5-13(12)20-7-11(16)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyMZSWYWXXBXZWLO-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.77
Rot. Bonds7

About 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde

4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde (PubChem CID 63905654) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
PubChem CID63905654
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)C1CC1
InChIInChI=1S/C13H13NO6/c1-19-12-4-9(6-15)10(14(17)18)5-13(12)20-7-11(16)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyMZSWYWXXBXZWLO-UHFFFAOYSA-N
XLogP1.77
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-[2-(oxolan-2-yl)ethoxy]benzaldehyde
CID 65161326
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde (CID 63905654) is 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCC(=O)C1CC1.
What is the InChIKey of 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is MZSWYWXXBXZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-19-12-4-9(6-15)10(14(17)18)5-13(12)20-7-11(16)8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde?
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 279.25 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 63905654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).