5-nitro-2-(3-phenoxypropoxy)benzaldehyde

C16H15NO5 — CID 60602345

IUPAC5-nitro-2-(3-phenoxypropoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1
InChIInChI=1S/C16H15NO5/c18-12-13-11-14(17(19)20)7-8-16(13)22-10-4-9-21-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10H2
InChIKeyFYIJOSOPQBGQMT-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.26
Rot. Bonds8

About 5-nitro-2-(3-phenoxypropoxy)benzaldehyde

5-nitro-2-(3-phenoxypropoxy)benzaldehyde (PubChem CID 60602345) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-nitro-2-(3-phenoxypropoxy)benzaldehyde.

Molecular Properties

Compound Name5-nitro-2-(3-phenoxypropoxy)benzaldehyde
PubChem CID60602345
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name5-nitro-2-(3-phenoxypropoxy)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1
InChIInChI=1S/C16H15NO5/c18-12-13-11-14(17(19)20)7-8-16(13)22-10-4-9-21-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10H2
InChIKeyFYIJOSOPQBGQMT-UHFFFAOYSA-N
XLogP3.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.26
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

2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
1-bromo-4-nitro-2-(2-phenoxyethoxy)benzene
CID 86684782
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
5-methyl-2-(2-phenoxyethoxy)benzaldehyde
CID 54794871
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
3-methyl-5-[[5-nitro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4269751
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3-phenoxypropoxy)benzaldehyde?
The IUPAC name of 5-nitro-2-(3-phenoxypropoxy)benzaldehyde (CID 60602345) is 5-nitro-2-(3-phenoxypropoxy)benzaldehyde.
What is the SMILES notation for 5-nitro-2-(3-phenoxypropoxy)benzaldehyde?
The canonical SMILES for 5-nitro-2-(3-phenoxypropoxy)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1.
What is the InChIKey of 5-nitro-2-(3-phenoxypropoxy)benzaldehyde?
The InChIKey is FYIJOSOPQBGQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c18-12-13-11-14(17(19)20)7-8-16(13)22-10-4-9-21-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10H2.
What are the key properties of 5-nitro-2-(3-phenoxypropoxy)benzaldehyde?
5-nitro-2-(3-phenoxypropoxy)benzaldehyde has a molecular weight of 301.30 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3-phenoxypropoxy)benzaldehyde is sourced from PubChem (CID 60602345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).