2-acetyl-4-ethoxy-6-nitrobenzonitrile

C11H10N2O4 — CID 171031047

IUPAC2-acetyl-4-ethoxy-6-nitrobenzonitrile
SMILESCCOc1cc(C(C)=O)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-3-17-8-4-9(7(2)14)10(6-12)11(5-8)13(15)16/h4-5H,3H2,1-2H3
InChIKeyLEBMTJISPVINEJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.07
Rot. Bonds4

About 2-acetyl-4-ethoxy-6-nitrobenzonitrile

2-acetyl-4-ethoxy-6-nitrobenzonitrile (PubChem CID 171031047) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-acetyl-4-ethoxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-ethoxy-6-nitrobenzonitrile
PubChem CID171031047
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-acetyl-4-ethoxy-6-nitrobenzonitrile
SMILESCCOc1cc(C(C)=O)c(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-3-17-8-4-9(7(2)14)10(6-12)11(5-8)13(15)16/h4-5H,3H2,1-2H3
InChIKeyLEBMTJISPVINEJ-UHFFFAOYSA-N
XLogP2.07
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
N-(2-chloro-4-ethoxy-6-nitrophenyl)acetamide
CID 91674197
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-ethoxy-6-nitrobenzonitrile?
The IUPAC name of 2-acetyl-4-ethoxy-6-nitrobenzonitrile (CID 171031047) is 2-acetyl-4-ethoxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-4-ethoxy-6-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-4-ethoxy-6-nitrobenzonitrile is CCOc1cc(C(C)=O)c(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-acetyl-4-ethoxy-6-nitrobenzonitrile?
The InChIKey is LEBMTJISPVINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-3-17-8-4-9(7(2)14)10(6-12)11(5-8)13(15)16/h4-5H,3H2,1-2H3.
What are the key properties of 2-acetyl-4-ethoxy-6-nitrobenzonitrile?
2-acetyl-4-ethoxy-6-nitrobenzonitrile has a molecular weight of 234.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-ethoxy-6-nitrobenzonitrile is sourced from PubChem (CID 171031047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).