4-methoxy-3-methylbenzoyl cyanide

C10H9NO2 — CID 116918931

IUPAC4-methoxy-3-methylbenzoyl cyanide
SMILESCOc1ccc(C(=O)C#N)cc1C
InChIInChI=1S/C10H9NO2/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-5H,1-2H3
InChIKeyKENUHSYDLSORPJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.71
Rot. Bonds2

About 4-methoxy-3-methylbenzoyl cyanide

4-methoxy-3-methylbenzoyl cyanide (PubChem CID 116918931) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-methoxy-3-methylbenzoyl cyanide.

Molecular Properties

Compound Name4-methoxy-3-methylbenzoyl cyanide
PubChem CID116918931
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-methoxy-3-methylbenzoyl cyanide
SMILESCOc1ccc(C(=O)C#N)cc1C
InChIInChI=1S/C10H9NO2/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-5H,1-2H3
InChIKeyKENUHSYDLSORPJ-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.71
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

4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
(Z)-3-hydroxy-2-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 82111738
2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile
CID 68680087
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361
(4-methoxy-3-methylphenyl)-thiophen-3-ylmethanone
CID 43463880

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylbenzoyl cyanide?
The IUPAC name of 4-methoxy-3-methylbenzoyl cyanide (CID 116918931) is 4-methoxy-3-methylbenzoyl cyanide.
What is the SMILES notation for 4-methoxy-3-methylbenzoyl cyanide?
The canonical SMILES for 4-methoxy-3-methylbenzoyl cyanide is COc1ccc(C(=O)C#N)cc1C.
What is the InChIKey of 4-methoxy-3-methylbenzoyl cyanide?
The InChIKey is KENUHSYDLSORPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-5H,1-2H3.
What are the key properties of 4-methoxy-3-methylbenzoyl cyanide?
4-methoxy-3-methylbenzoyl cyanide has a molecular weight of 175.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylbenzoyl cyanide is sourced from PubChem (CID 116918931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).