1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile

C14H15NO4 — CID 116920867

IUPAC1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(OC)c(C(=O)C2(C#N)CC2)c(OC)c1
InChIInChI=1S/C14H15NO4/c1-17-9-6-10(18-2)12(11(7-9)19-3)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3
InChIKeyKXLLULFVUBVMAS-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.20
Rot. Bonds5

About 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile

1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile (PubChem CID 116920867) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
PubChem CID116920867
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1cc(OC)c(C(=O)C2(C#N)CC2)c(OC)c1
InChIInChI=1S/C14H15NO4/c1-17-9-6-10(18-2)12(11(7-9)19-3)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3
InChIKeyKXLLULFVUBVMAS-UHFFFAOYSA-N
XLogP2.20
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethoxy-6-methylbenzoyl)oxetane-3-carbonitrile
CID 116922317
1-(2-methoxy-4,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921550
1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920810
1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
CID 83713796
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
CID 116862133
1-(2-fluoro-4,6-dimethoxyphenyl)cyclopropane-1-carbonitrile
CID 84787805

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile (CID 116920867) is 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile is COc1cc(OC)c(C(=O)C2(C#N)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile?
The InChIKey is KXLLULFVUBVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-17-9-6-10(18-2)12(11(7-9)19-3)13(16)14(8-15)4-5-14/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile?
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).