4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde

C14H19NO6 — CID 114493974

IUPAC4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESCCC(O)(CC)COc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C14H19NO6/c1-4-14(17,5-2)9-21-13-7-11(15(18)19)10(8-16)6-12(13)20-3/h6-8,17H,4-5,9H2,1-3H3
InChIKeyFSNARKICPLJIMA-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.35
Rot. Bonds8

About 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde

4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde (PubChem CID 114493974) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
PubChem CID114493974
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESCCC(O)(CC)COc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C14H19NO6/c1-4-14(17,5-2)9-21-13-7-11(15(18)19)10(8-16)6-12(13)20-3/h6-8,17H,4-5,9H2,1-3H3
InChIKeyFSNARKICPLJIMA-UHFFFAOYSA-N
XLogP2.35
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde (CID 114493974) is 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde is CCC(O)(CC)COc1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is FSNARKICPLJIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-14(17,5-2)9-21-13-7-11(15(18)19)10(8-16)6-12(13)20-3/h6-8,17H,4-5,9H2,1-3H3.
What are the key properties of 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde?
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 297.31 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 114493974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).