4-acetyl-5-ethoxy-2-nitrobenzaldehyde

C11H11NO5 — CID 171016598

IUPAC4-acetyl-5-ethoxy-2-nitrobenzaldehyde
SMILESCCOc1cc(C=O)c([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H11NO5/c1-3-17-11-4-8(6-13)10(12(15)16)5-9(11)7(2)14/h4-6H,3H2,1-2H3
InChIKeyDIEZADWINDXVNT-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.01
Rot. Bonds5

About 4-acetyl-5-ethoxy-2-nitrobenzaldehyde

4-acetyl-5-ethoxy-2-nitrobenzaldehyde (PubChem CID 171016598) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-acetyl-5-ethoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-5-ethoxy-2-nitrobenzaldehyde
PubChem CID171016598
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-acetyl-5-ethoxy-2-nitrobenzaldehyde
SMILESCCOc1cc(C=O)c([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H11NO5/c1-3-17-11-4-8(6-13)10(12(15)16)5-9(11)7(2)14/h4-6H,3H2,1-2H3
InChIKeyDIEZADWINDXVNT-UHFFFAOYSA-N
XLogP2.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
2-(4-ethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carbaldehyde
CID 175125033
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-ethoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-acetyl-5-ethoxy-2-nitrobenzaldehyde (CID 171016598) is 4-acetyl-5-ethoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-acetyl-5-ethoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-acetyl-5-ethoxy-2-nitrobenzaldehyde is CCOc1cc(C=O)c([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 4-acetyl-5-ethoxy-2-nitrobenzaldehyde?
The InChIKey is DIEZADWINDXVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-3-17-11-4-8(6-13)10(12(15)16)5-9(11)7(2)14/h4-6H,3H2,1-2H3.
What are the key properties of 4-acetyl-5-ethoxy-2-nitrobenzaldehyde?
4-acetyl-5-ethoxy-2-nitrobenzaldehyde has a molecular weight of 237.21 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-ethoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 171016598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).