3-acetyl-2-methoxy-4-nitrobenzonitrile

C10H8N2O4 — CID 131302602

IUPAC3-acetyl-2-methoxy-4-nitrobenzonitrile
SMILESCOc1c(C#N)ccc([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C10H8N2O4/c1-6(13)9-8(12(14)15)4-3-7(5-11)10(9)16-2/h3-4H,1-2H3
InChIKeyIGPLRTKCSOCFFO-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.68
Rot. Bonds3

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

3-acetyl-2-methoxy-4-nitrobenzonitrile (PubChem CID 131302602) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-acetyl-2-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-acetyl-2-methoxy-4-nitrobenzonitrile
PubChem CID131302602
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name3-acetyl-2-methoxy-4-nitrobenzonitrile
SMILESCOc1c(C#N)ccc([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C10H8N2O4/c1-6(13)9-8(12(14)15)4-3-7(5-11)10(9)16-2/h3-4H,1-2H3
InChIKeyIGPLRTKCSOCFFO-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-acetyl-4-bromo-2-methoxybenzonitrile
CID 171005396
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
2-methoxy-3-nitro-4-sulfanylbenzonitrile
CID 150449960

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methoxy-4-nitrobenzonitrile?
The IUPAC name of 3-acetyl-2-methoxy-4-nitrobenzonitrile (CID 131302602) is 3-acetyl-2-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 3-acetyl-2-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 3-acetyl-2-methoxy-4-nitrobenzonitrile is COc1c(C#N)ccc([N+](=O)[O-])c1C(C)=O.
What is the InChIKey of 3-acetyl-2-methoxy-4-nitrobenzonitrile?
The InChIKey is IGPLRTKCSOCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-6(13)9-8(12(14)15)4-3-7(5-11)10(9)16-2/h3-4H,1-2H3.
What are the key properties of 3-acetyl-2-methoxy-4-nitrobenzonitrile?
3-acetyl-2-methoxy-4-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 3-acetyl-2-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 131302602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).