4-methoxy-2,5-dimethylbenzoyl cyanide

C11H11NO2 — CID 116918954

IUPAC4-methoxy-2,5-dimethylbenzoyl cyanide
SMILESCOc1cc(C)c(C(=O)C#N)cc1C
InChIInChI=1S/C11H11NO2/c1-7-5-11(14-3)8(2)4-9(7)10(13)6-12/h4-5H,1-3H3
InChIKeyAFIGHWLOKVVUJG-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.02
Rot. Bonds2

About 4-methoxy-2,5-dimethylbenzoyl cyanide

4-methoxy-2,5-dimethylbenzoyl cyanide (PubChem CID 116918954) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-methoxy-2,5-dimethylbenzoyl cyanide.

Molecular Properties

Compound Name4-methoxy-2,5-dimethylbenzoyl cyanide
PubChem CID116918954
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-methoxy-2,5-dimethylbenzoyl cyanide
SMILESCOc1cc(C)c(C(=O)C#N)cc1C
InChIInChI=1S/C11H11NO2/c1-7-5-11(14-3)8(2)4-9(7)10(13)6-12/h4-5H,1-3H3
InChIKeyAFIGHWLOKVVUJG-UHFFFAOYSA-N
XLogP2.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
N-tert-butyl-4-methoxy-2,5-dimethylbenzamide
CID 110761615
2,2,3,3,3-pentafluoro-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 114038350
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-dimethylbenzoyl cyanide?
The IUPAC name of 4-methoxy-2,5-dimethylbenzoyl cyanide (CID 116918954) is 4-methoxy-2,5-dimethylbenzoyl cyanide.
What is the SMILES notation for 4-methoxy-2,5-dimethylbenzoyl cyanide?
The canonical SMILES for 4-methoxy-2,5-dimethylbenzoyl cyanide is COc1cc(C)c(C(=O)C#N)cc1C.
What is the InChIKey of 4-methoxy-2,5-dimethylbenzoyl cyanide?
The InChIKey is AFIGHWLOKVVUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-5-11(14-3)8(2)4-9(7)10(13)6-12/h4-5H,1-3H3.
What are the key properties of 4-methoxy-2,5-dimethylbenzoyl cyanide?
4-methoxy-2,5-dimethylbenzoyl cyanide has a molecular weight of 189.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-dimethylbenzoyl cyanide is sourced from PubChem (CID 116918954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).