4-(1-hydroxyethyl)benzonitrile

C9H9NO — CID 583335

IUPAC4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3
InChIKeyXGAVOODMMBMCKV-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.61
Rot. Bonds1

About 4-(1-hydroxyethyl)benzonitrile

4-(1-hydroxyethyl)benzonitrile (PubChem CID 583335) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyethyl)benzonitrile
PubChem CID583335
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3
InChIKeyXGAVOODMMBMCKV-UHFFFAOYSA-N
XLogP1.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 4-(1-hydroxyethyl)benzonitrile (CID 583335) is 4-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxyethyl)benzonitrile is CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxyethyl)benzonitrile?
The InChIKey is XGAVOODMMBMCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3.
What are the key properties of 4-(1-hydroxyethyl)benzonitrile?
4-(1-hydroxyethyl)benzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 583335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).