2,5-dimethoxy-4-methylbenzoyl cyanide

C11H11NO3 — CID 116918983

IUPAC2,5-dimethoxy-4-methylbenzoyl cyanide
SMILESCOc1cc(C(=O)C#N)c(OC)cc1C
InChIInChI=1S/C11H11NO3/c1-7-4-11(15-3)8(9(13)6-12)5-10(7)14-2/h4-5H,1-3H3
InChIKeyBRLVNVLFRQPJEM-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.72
Rot. Bonds3

About 2,5-dimethoxy-4-methylbenzoyl cyanide

2,5-dimethoxy-4-methylbenzoyl cyanide (PubChem CID 116918983) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2,5-dimethoxy-4-methylbenzoyl cyanide.

Molecular Properties

Compound Name2,5-dimethoxy-4-methylbenzoyl cyanide
PubChem CID116918983
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2,5-dimethoxy-4-methylbenzoyl cyanide
SMILESCOc1cc(C(=O)C#N)c(OC)cc1C
InChIInChI=1S/C11H11NO3/c1-7-4-11(15-3)8(9(13)6-12)5-10(7)14-2/h4-5H,1-3H3
InChIKeyBRLVNVLFRQPJEM-UHFFFAOYSA-N
XLogP1.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2,5-dimethoxy-4-methylbenzamide
CID 82491295
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one
CID 116825467
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-methylbenzoyl cyanide?
The IUPAC name of 2,5-dimethoxy-4-methylbenzoyl cyanide (CID 116918983) is 2,5-dimethoxy-4-methylbenzoyl cyanide.
What is the SMILES notation for 2,5-dimethoxy-4-methylbenzoyl cyanide?
The canonical SMILES for 2,5-dimethoxy-4-methylbenzoyl cyanide is COc1cc(C(=O)C#N)c(OC)cc1C.
What is the InChIKey of 2,5-dimethoxy-4-methylbenzoyl cyanide?
The InChIKey is BRLVNVLFRQPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-4-11(15-3)8(9(13)6-12)5-10(7)14-2/h4-5H,1-3H3.
What are the key properties of 2,5-dimethoxy-4-methylbenzoyl cyanide?
2,5-dimethoxy-4-methylbenzoyl cyanide has a molecular weight of 205.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-4-methylbenzoyl cyanide is sourced from PubChem (CID 116918983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).