1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile

C16H19NO2 — CID 116920810

IUPAC1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)CC1
InChIInChI=1S/C16H19NO2/c1-15(2,3)11-5-6-13(19-4)12(9-11)14(18)16(10-17)7-8-16/h5-6,9H,7-8H2,1-4H3
InChIKeyIEWZWJBFBHRCDC-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.48
Rot. Bonds3

About 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile

1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile (PubChem CID 116920810) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
PubChem CID116920810
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)CC1
InChIInChI=1S/C16H19NO2/c1-15(2,3)11-5-6-13(19-4)12(9-11)14(18)16(10-17)7-8-16/h5-6,9H,7-8H2,1-4H3
InChIKeyIEWZWJBFBHRCDC-UHFFFAOYSA-N
XLogP3.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-aminocyclopropyl)-(5-tert-butyl-2-methoxyphenyl)methanone
CID 116924278
1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920867
3-(5-tert-butyl-2-methylbenzoyl)oxetane-3-carbonitrile
CID 116922243
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921532
5-tert-butyl-N-cyclopropyl-2-methoxybenzamide
CID 110761313
1-cyano-N-[1-cyano-1-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 141319599
5-tert-butyl-2-methoxy-N',N'-dimethylbenzohydrazide
CID 116847946
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile (CID 116920810) is 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile is COc1ccc(C(C)(C)C)cc1C(=O)C1(C#N)CC1.
What is the InChIKey of 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile?
The InChIKey is IEWZWJBFBHRCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-15(2,3)11-5-6-13(19-4)12(9-11)14(18)16(10-17)7-8-16/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile?
1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxybenzoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).