5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde

C15H13NO5 — CID 162352490

IUPAC5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
SMILESCCOc1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO5/c1-2-21-13-5-3-10(4-6-13)11-7-12(9-17)15(18)14(8-11)16(19)20/h3-9,18H,2H2,1H3
InChIKeyYAWFWSPXGNVWPF-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.18
Rot. Bonds5

About 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde

5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde (PubChem CID 162352490) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
PubChem CID162352490
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
SMILESCCOc1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO5/c1-2-21-13-5-3-10(4-6-13)11-7-12(9-17)15(18)14(8-11)16(19)20/h3-9,18H,2H2,1H3
InChIKeyYAWFWSPXGNVWPF-UHFFFAOYSA-N
XLogP3.18
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
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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Related Compounds

5-[4-(dimethylamino)phenyl]-2-hydroxy-3-nitrobenzaldehyde
CID 162352486
4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide
CID 59599864
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
CID 59599812
2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175125033
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
5-(6-ethoxynaphthalen-2-yl)-2-hydroxybenzaldehyde
CID 122358652
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
CID 135796396
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde?
The IUPAC name of 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde (CID 162352490) is 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde is CCOc1ccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde?
The InChIKey is YAWFWSPXGNVWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-21-13-5-3-10(4-6-13)11-7-12(9-17)15(18)14(8-11)16(19)20/h3-9,18H,2H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde?
5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde is sourced from PubChem (CID 162352490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).