4-acetyl-2-ethoxy-5-nitrobenzaldehyde

C11H11NO5 — CID 171015939

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

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

4-acetyl-2-ethoxy-5-nitrobenzaldehyde (PubChem CID 171015939) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-acetyl-2-ethoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-ethoxy-5-nitrobenzaldehyde
PubChem CID171015939
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-acetyl-2-ethoxy-5-nitrobenzaldehyde
SMILESCCOc1cc(C(C)=O)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H11NO5/c1-3-17-11-5-9(7(2)14)10(12(15)16)4-8(11)6-13/h4-6H,3H2,1-2H3
InChIKeyMKIJBETXQYQKFK-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-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-ethoxy-5-nitrobenzaldehyde?
The IUPAC name of 4-acetyl-2-ethoxy-5-nitrobenzaldehyde (CID 171015939) is 4-acetyl-2-ethoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 4-acetyl-2-ethoxy-5-nitrobenzaldehyde?
The canonical SMILES for 4-acetyl-2-ethoxy-5-nitrobenzaldehyde is CCOc1cc(C(C)=O)c([N+](=O)[O-])cc1C=O.
What is the InChIKey of 4-acetyl-2-ethoxy-5-nitrobenzaldehyde?
The InChIKey is MKIJBETXQYQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-3-17-11-5-9(7(2)14)10(12(15)16)4-8(11)6-13/h4-6H,3H2,1-2H3.
What are the key properties of 4-acetyl-2-ethoxy-5-nitrobenzaldehyde?
4-acetyl-2-ethoxy-5-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-2-ethoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 171015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).