2-acetyl-3-methyl-6-nitrobenzonitrile

C10H8N2O3 — CID 170995724

IUPAC2-acetyl-3-methyl-6-nitrobenzonitrile
SMILESCC(=O)c1c(C)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H8N2O3/c1-6-3-4-9(12(14)15)8(5-11)10(6)7(2)13/h3-4H,1-2H3
InChIKeyWINQSRQCWJXMRQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.98
Rot. Bonds2

About 2-acetyl-3-methyl-6-nitrobenzonitrile

2-acetyl-3-methyl-6-nitrobenzonitrile (PubChem CID 170995724) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-acetyl-3-methyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-methyl-6-nitrobenzonitrile
PubChem CID170995724
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name2-acetyl-3-methyl-6-nitrobenzonitrile
SMILESCC(=O)c1c(C)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H8N2O3/c1-6-3-4-9(12(14)15)8(5-11)10(6)7(2)13/h3-4H,1-2H3
InChIKeyWINQSRQCWJXMRQ-UHFFFAOYSA-N
XLogP1.98
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.98
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-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
2-cyano-6-formyl-3-nitrobenzamide
CID 171018265
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
2,6-dimethyl-3-nitrobenzamide
CID 118992531
N-(5-cyano-8-methyl-4-nitronaphthalen-1-yl)acetamide
CID 10061609

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methyl-6-nitrobenzonitrile?
The IUPAC name of 2-acetyl-3-methyl-6-nitrobenzonitrile (CID 170995724) is 2-acetyl-3-methyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-acetyl-3-methyl-6-nitrobenzonitrile?
The canonical SMILES for 2-acetyl-3-methyl-6-nitrobenzonitrile is CC(=O)c1c(C)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 2-acetyl-3-methyl-6-nitrobenzonitrile?
The InChIKey is WINQSRQCWJXMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-3-4-9(12(14)15)8(5-11)10(6)7(2)13/h3-4H,1-2H3.
What are the key properties of 2-acetyl-3-methyl-6-nitrobenzonitrile?
2-acetyl-3-methyl-6-nitrobenzonitrile has a molecular weight of 204.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methyl-6-nitrobenzonitrile is sourced from PubChem (CID 170995724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).