2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile

C15H19NO — CID 116836919

IUPAC2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C2CC2C#N)cc1C(C)(C)C
InChIInChI=1S/C15H19NO/c1-15(2,3)13-8-10(5-6-14(13)17-4)12-7-11(12)9-16/h5-6,8,11-12H,7H2,1-4H3
InChIKeyMCHRTNFRJVWNOV-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.62
Rot. Bonds2

About 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile

2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 116836919) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID116836919
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOc1ccc(C2CC2C#N)cc1C(C)(C)C
InChIInChI=1S/C15H19NO/c1-15(2,3)13-8-10(5-6-14(13)17-4)12-7-11(12)9-16/h5-6,8,11-12H,7H2,1-4H3
InChIKeyMCHRTNFRJVWNOV-UHFFFAOYSA-N
XLogP3.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile (CID 116836919) is 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile is COc1ccc(C2CC2C#N)cc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is MCHRTNFRJVWNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-15(2,3)13-8-10(5-6-14(13)17-4)12-7-11(12)9-16/h5-6,8,11-12H,7H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile?
2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 229.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116836919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).