3-tert-butyl-2-methoxybenzonitrile

C12H15NO — CID 10397629

IUPAC3-tert-butyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1C(C)(C)C
InChIInChI=1S/C12H15NO/c1-12(2,3)10-7-5-6-9(8-13)11(10)14-4/h5-7H,1-4H3
InChIKeyNZINZQXKYDIIQI-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.86
Rot. Bonds1

About 3-tert-butyl-2-methoxybenzonitrile

3-tert-butyl-2-methoxybenzonitrile (PubChem CID 10397629) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-tert-butyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-tert-butyl-2-methoxybenzonitrile
PubChem CID10397629
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-tert-butyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1C(C)(C)C
InChIInChI=1S/C12H15NO/c1-12(2,3)10-7-5-6-9(8-13)11(10)14-4/h5-7H,1-4H3
InChIKeyNZINZQXKYDIIQI-UHFFFAOYSA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methoxybenzonitrile?
The IUPAC name of 3-tert-butyl-2-methoxybenzonitrile (CID 10397629) is 3-tert-butyl-2-methoxybenzonitrile.
What is the SMILES notation for 3-tert-butyl-2-methoxybenzonitrile?
The canonical SMILES for 3-tert-butyl-2-methoxybenzonitrile is COc1c(C#N)cccc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methoxybenzonitrile?
The InChIKey is NZINZQXKYDIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)10-7-5-6-9(8-13)11(10)14-4/h5-7H,1-4H3.
What are the key properties of 3-tert-butyl-2-methoxybenzonitrile?
3-tert-butyl-2-methoxybenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methoxybenzonitrile is sourced from PubChem (CID 10397629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).