2-acetyl-4-methoxy-3-nitrobenzonitrile

C10H8N2O4 — CID 131301575

IUPAC2-acetyl-4-methoxy-3-nitrobenzonitrile
SMILESCOc1ccc(C#N)c(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)9-7(5-11)3-4-8(16-2)10(9)12(14)15/h3-4H,1-2H3
InChIKeyIMGLKCWJDXBVFI-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.68
Rot. Bonds3

About 2-acetyl-4-methoxy-3-nitrobenzonitrile

2-acetyl-4-methoxy-3-nitrobenzonitrile (PubChem CID 131301575) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-acetyl-4-methoxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-methoxy-3-nitrobenzonitrile
PubChem CID131301575
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-acetyl-4-methoxy-3-nitrobenzonitrile
SMILESCOc1ccc(C#N)c(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-6(13)9-7(5-11)3-4-8(16-2)10(9)12(14)15/h3-4H,1-2H3
InChIKeyIMGLKCWJDXBVFI-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

3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
4-methoxy-3-nitrophthalic acid
CID 22663212
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methoxy-3-nitrobenzonitrile?
The IUPAC name of 2-acetyl-4-methoxy-3-nitrobenzonitrile (CID 131301575) is 2-acetyl-4-methoxy-3-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-4-methoxy-3-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-4-methoxy-3-nitrobenzonitrile is COc1ccc(C#N)c(C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-acetyl-4-methoxy-3-nitrobenzonitrile?
The InChIKey is IMGLKCWJDXBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)9-7(5-11)3-4-8(16-2)10(9)12(14)15/h3-4H,1-2H3.
What are the key properties of 2-acetyl-4-methoxy-3-nitrobenzonitrile?
2-acetyl-4-methoxy-3-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-3-nitrobenzonitrile is sourced from PubChem (CID 131301575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).