4-acetyl-5-ethyl-2-nitrobenzonitrile

C11H10N2O3 — CID 131596674

IUPAC4-acetyl-5-ethyl-2-nitrobenzonitrile
SMILESCCc1cc(C#N)c([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H10N2O3/c1-3-8-4-9(6-12)11(13(15)16)5-10(8)7(2)14/h4-5H,3H2,1-2H3
InChIKeyMVSXAAMMOSOALT-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.23
Rot. Bonds3

About 4-acetyl-5-ethyl-2-nitrobenzonitrile

4-acetyl-5-ethyl-2-nitrobenzonitrile (PubChem CID 131596674) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-acetyl-5-ethyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-acetyl-5-ethyl-2-nitrobenzonitrile
PubChem CID131596674
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name4-acetyl-5-ethyl-2-nitrobenzonitrile
SMILESCCc1cc(C#N)c([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H10N2O3/c1-3-8-4-9(6-12)11(13(15)16)5-10(8)7(2)14/h4-5H,3H2,1-2H3
InChIKeyMVSXAAMMOSOALT-UHFFFAOYSA-N
XLogP2.23
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
2-acetyl-4-ethoxy-6-nitrobenzonitrile
CID 171031047
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-ethyl-2-nitrobenzonitrile?
The IUPAC name of 4-acetyl-5-ethyl-2-nitrobenzonitrile (CID 131596674) is 4-acetyl-5-ethyl-2-nitrobenzonitrile.
What is the SMILES notation for 4-acetyl-5-ethyl-2-nitrobenzonitrile?
The canonical SMILES for 4-acetyl-5-ethyl-2-nitrobenzonitrile is CCc1cc(C#N)c([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 4-acetyl-5-ethyl-2-nitrobenzonitrile?
The InChIKey is MVSXAAMMOSOALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-3-8-4-9(6-12)11(13(15)16)5-10(8)7(2)14/h4-5H,3H2,1-2H3.
What are the key properties of 4-acetyl-5-ethyl-2-nitrobenzonitrile?
4-acetyl-5-ethyl-2-nitrobenzonitrile has a molecular weight of 218.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-ethyl-2-nitrobenzonitrile is sourced from PubChem (CID 131596674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).