5-acetyl-3-methoxy-2-nitrobenzonitrile

C10H8N2O4 — CID 131302594

IUPAC5-acetyl-3-methoxy-2-nitrobenzonitrile
SMILESCOc1cc(C(C)=O)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)7-3-8(5-11)10(12(14)15)9(4-7)16-2/h3-4H,1-2H3
InChIKeyMMGDGAWOVLTASU-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.68
Rot. Bonds3

About 5-acetyl-3-methoxy-2-nitrobenzonitrile

5-acetyl-3-methoxy-2-nitrobenzonitrile (PubChem CID 131302594) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5-acetyl-3-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-acetyl-3-methoxy-2-nitrobenzonitrile
PubChem CID131302594
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name5-acetyl-3-methoxy-2-nitrobenzonitrile
SMILESCOc1cc(C(C)=O)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)7-3-8(5-11)10(12(14)15)9(4-7)16-2/h3-4H,1-2H3
InChIKeyMMGDGAWOVLTASU-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

5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
CID 171027411
1-(3-amino-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-methoxy-2-nitrobenzonitrile?
The IUPAC name of 5-acetyl-3-methoxy-2-nitrobenzonitrile (CID 131302594) is 5-acetyl-3-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 5-acetyl-3-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 5-acetyl-3-methoxy-2-nitrobenzonitrile is COc1cc(C(C)=O)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-3-methoxy-2-nitrobenzonitrile?
The InChIKey is MMGDGAWOVLTASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)7-3-8(5-11)10(12(14)15)9(4-7)16-2/h3-4H,1-2H3.
What are the key properties of 5-acetyl-3-methoxy-2-nitrobenzonitrile?
5-acetyl-3-methoxy-2-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 5-acetyl-3-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 131302594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).