4-(2-hydroxypropan-2-yl)benzonitrile

C10H11NO — CID 589557

IUPAC4-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3
InChIKeyFJDCEKDPEOIGEJ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.79
Rot. Bonds1

About 4-(2-hydroxypropan-2-yl)benzonitrile

4-(2-hydroxypropan-2-yl)benzonitrile (PubChem CID 589557) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)benzonitrile
PubChem CID589557
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name4-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3
InChIKeyFJDCEKDPEOIGEJ-UHFFFAOYSA-N
XLogP1.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-hydroxypropan-2-yl)benzonitrile (CID 589557) is 4-(2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)benzonitrile is CC(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is FJDCEKDPEOIGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3.
What are the key properties of 4-(2-hydroxypropan-2-yl)benzonitrile?
4-(2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 589557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).