2-acetyl-4-methoxy-5-nitrobenzonitrile

C10H8N2O4 — CID 131302585

IUPAC2-acetyl-4-methoxy-5-nitrobenzonitrile
SMILESCOc1cc(C(C)=O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)8-4-10(16-2)9(12(14)15)3-7(8)5-11/h3-4H,1-2H3
InChIKeyYUNZALCUFZSUIZ-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.68
Rot. Bonds3

About 2-acetyl-4-methoxy-5-nitrobenzonitrile

2-acetyl-4-methoxy-5-nitrobenzonitrile (PubChem CID 131302585) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-acetyl-4-methoxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-methoxy-5-nitrobenzonitrile
PubChem CID131302585
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-acetyl-4-methoxy-5-nitrobenzonitrile
SMILESCOc1cc(C(C)=O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)8-4-10(16-2)9(12(14)15)3-7(8)5-11/h3-4H,1-2H3
InChIKeyYUNZALCUFZSUIZ-UHFFFAOYSA-N
XLogP1.68
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.68
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-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
4-acetyl-2-amino-5-nitrobenzonitrile
CID 171014111
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
5-acetyl-4-hydroxy-2-nitrobenzonitrile
CID 171024033

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methoxy-5-nitrobenzonitrile?
The IUPAC name of 2-acetyl-4-methoxy-5-nitrobenzonitrile (CID 131302585) is 2-acetyl-4-methoxy-5-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-4-methoxy-5-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-4-methoxy-5-nitrobenzonitrile is COc1cc(C(C)=O)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetyl-4-methoxy-5-nitrobenzonitrile?
The InChIKey is YUNZALCUFZSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)8-4-10(16-2)9(12(14)15)3-7(8)5-11/h3-4H,1-2H3.
What are the key properties of 2-acetyl-4-methoxy-5-nitrobenzonitrile?
2-acetyl-4-methoxy-5-nitrobenzonitrile has a molecular weight of 220.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methoxy-5-nitrobenzonitrile is sourced from PubChem (CID 131302585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).