5-tert-butyl-2-hydroxy-3-methoxybenzonitrile

C12H15NO2 — CID 117293587

IUPAC5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C(C)(C)C)cc(C#N)c1O
InChIInChI=1S/C12H15NO2/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,1-4H3
InChIKeyHDLBLEHZVHSQQM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.57
Rot. Bonds1

About 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile

5-tert-butyl-2-hydroxy-3-methoxybenzonitrile (PubChem CID 117293587) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
PubChem CID117293587
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C(C)(C)C)cc(C#N)c1O
InChIInChI=1S/C12H15NO2/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,1-4H3
InChIKeyHDLBLEHZVHSQQM-UHFFFAOYSA-N
XLogP2.57
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
CID 117319407
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
3-bromo-2-hydroxy-4,5-dimethoxybenzonitrile
CID 117398262
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
4-(2-hydroxypropan-2-yl)-2-methoxy-6-methylphenol
CID 117286306

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile?
The IUPAC name of 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile (CID 117293587) is 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile.
What is the SMILES notation for 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile?
The canonical SMILES for 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile is COc1cc(C(C)(C)C)cc(C#N)c1O.
What is the InChIKey of 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile?
The InChIKey is HDLBLEHZVHSQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,1-4H3.
What are the key properties of 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile?
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-hydroxy-3-methoxybenzonitrile is sourced from PubChem (CID 117293587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).