4-hexoxy-5-methoxy-2-nitrobenzaldehyde

C14H19NO5 — CID 43311603

IUPAC4-hexoxy-5-methoxy-2-nitrobenzaldehyde
SMILESCCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C14H19NO5/c1-3-4-5-6-7-20-14-9-12(15(17)18)11(10-16)8-13(14)19-2/h8-10H,3-7H2,1-2H3
InChIKeyDIKRQZLZJRTWJJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.38
Rot. Bonds9

About 4-hexoxy-5-methoxy-2-nitrobenzaldehyde

4-hexoxy-5-methoxy-2-nitrobenzaldehyde (PubChem CID 43311603) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-hexoxy-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-hexoxy-5-methoxy-2-nitrobenzaldehyde
PubChem CID43311603
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-hexoxy-5-methoxy-2-nitrobenzaldehyde
SMILESCCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C14H19NO5/c1-3-4-5-6-7-20-14-9-12(15(17)18)11(10-16)8-13(14)19-2/h8-10H,3-7H2,1-2H3
InChIKeyDIKRQZLZJRTWJJ-UHFFFAOYSA-N
XLogP3.38
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-hexoxy-5-methoxy-2-nitrobenzaldehyde (CID 43311603) is 4-hexoxy-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-hexoxy-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-hexoxy-5-methoxy-2-nitrobenzaldehyde is CCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of 4-hexoxy-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is DIKRQZLZJRTWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-4-5-6-7-20-14-9-12(15(17)18)11(10-16)8-13(14)19-2/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-hexoxy-5-methoxy-2-nitrobenzaldehyde?
4-hexoxy-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 281.31 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 43311603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).