2-(2-Hydroxypropan-2-yl)benzonitrile

C10H11NO — CID 67754511

IUPAC2-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(C1=CC=CC=C1C#N)O
InChIInChI=1S/C10H11NO/c1-10(2,12)9-6-4-3-5-8(9)7-11/h3-6,12H,1-2H3
InChIKeyQAUNTLJDBIAJHR-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.30
Rot. Bonds1

About 2-(2-Hydroxypropan-2-yl)benzonitrile

2-(2-Hydroxypropan-2-yl)benzonitrile (PubChem CID 67754511) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-Hydroxypropan-2-yl)benzonitrile
PubChem CID67754511
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(C1=CC=CC=C1C#N)O
InChIInChI=1S/C10H11NO/c1-10(2,12)9-6-4-3-5-8(9)7-11/h3-6,12H,1-2H3
InChIKeyQAUNTLJDBIAJHR-UHFFFAOYSA-N
XLogP1.30
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity201

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-Hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 2-(2-Hydroxypropan-2-yl)benzonitrile (CID 67754511) is 2-(2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 2-(2-Hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 2-(2-Hydroxypropan-2-yl)benzonitrile is CC(C)(C1=CC=CC=C1C#N)O.
What is the InChIKey of 2-(2-Hydroxypropan-2-yl)benzonitrile?
The InChIKey is QAUNTLJDBIAJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2,12)9-6-4-3-5-8(9)7-11/h3-6,12H,1-2H3.
What are the key properties of 2-(2-Hydroxypropan-2-yl)benzonitrile?
2-(2-Hydroxypropan-2-yl)benzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 67754511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).