3-butan-2-yl-2-hydroxybenzonitrile

C11H13NO — CID 67236185

IUPAC3-butan-2-yl-2-hydroxybenzonitrile
SMILESCCC(C)c1cccc(C#N)c1O
InChIInChI=1S/C11H13NO/c1-3-8(2)10-6-4-5-9(7-12)11(10)13/h4-6,8,13H,3H2,1-2H3
InChIKeyAAHIVTVLJNPMKF-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.78
Rot. Bonds2

About 3-butan-2-yl-2-hydroxybenzonitrile

3-butan-2-yl-2-hydroxybenzonitrile (PubChem CID 67236185) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-butan-2-yl-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-butan-2-yl-2-hydroxybenzonitrile
PubChem CID67236185
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-butan-2-yl-2-hydroxybenzonitrile
SMILESCCC(C)c1cccc(C#N)c1O
InChIInChI=1S/C11H13NO/c1-3-8(2)10-6-4-5-9(7-12)11(10)13/h4-6,8,13H,3H2,1-2H3
InChIKeyAAHIVTVLJNPMKF-UHFFFAOYSA-N
XLogP2.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
3-butan-2-yl-2-[(E)-hydroxyiminomethyl]benzonitrile
CID 134177899
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-butan-2-yl-6-iodophenol
CID 11242844
2-amino-6-butan-2-ylphenol
CID 14993637
methyl N-(2-butan-2-yl-6-cyanophenyl)carbamate
CID 146507319
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile
CID 131316848
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259257
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-hydroxybenzonitrile?
The IUPAC name of 3-butan-2-yl-2-hydroxybenzonitrile (CID 67236185) is 3-butan-2-yl-2-hydroxybenzonitrile.
What is the SMILES notation for 3-butan-2-yl-2-hydroxybenzonitrile?
The canonical SMILES for 3-butan-2-yl-2-hydroxybenzonitrile is CCC(C)c1cccc(C#N)c1O.
What is the InChIKey of 3-butan-2-yl-2-hydroxybenzonitrile?
The InChIKey is AAHIVTVLJNPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-8(2)10-6-4-5-9(7-12)11(10)13/h4-6,8,13H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-2-hydroxybenzonitrile?
3-butan-2-yl-2-hydroxybenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-hydroxybenzonitrile is sourced from PubChem (CID 67236185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).