2-methoxy-4,5-dimethylbenzoyl cyanide

C11H11NO2 — CID 116918953

IUPAC2-methoxy-4,5-dimethylbenzoyl cyanide
SMILESCOc1cc(C)c(C)cc1C(=O)C#N
InChIInChI=1S/C11H11NO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,1-3H3
InChIKeyOLXSWBGMHPKGSW-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.02
Rot. Bonds2

About 2-methoxy-4,5-dimethylbenzoyl cyanide

2-methoxy-4,5-dimethylbenzoyl cyanide (PubChem CID 116918953) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethylbenzoyl cyanide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethylbenzoyl cyanide
PubChem CID116918953
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-methoxy-4,5-dimethylbenzoyl cyanide
SMILESCOc1cc(C)c(C)cc1C(=O)C#N
InChIInChI=1S/C11H11NO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,1-3H3
InChIKeyOLXSWBGMHPKGSW-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
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
3-(dimethylamino)-1-(2-methoxy-4,5-dimethylphenyl)prop-2-yn-1-one
CID 116825467
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
1-cyano-N-[(4,5-dimethoxy-2-methylphenyl)methyl]formamide
CID 115172196

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethylbenzoyl cyanide?
The IUPAC name of 2-methoxy-4,5-dimethylbenzoyl cyanide (CID 116918953) is 2-methoxy-4,5-dimethylbenzoyl cyanide.
What is the SMILES notation for 2-methoxy-4,5-dimethylbenzoyl cyanide?
The canonical SMILES for 2-methoxy-4,5-dimethylbenzoyl cyanide is COc1cc(C)c(C)cc1C(=O)C#N.
What is the InChIKey of 2-methoxy-4,5-dimethylbenzoyl cyanide?
The InChIKey is OLXSWBGMHPKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-4-9(10(13)6-12)11(14-3)5-8(7)2/h4-5H,1-3H3.
What are the key properties of 2-methoxy-4,5-dimethylbenzoyl cyanide?
2-methoxy-4,5-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 2-methoxy-4,5-dimethylbenzoyl cyanide is sourced from PubChem (CID 116918953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).