4-(3-hydroxypropyl)benzonitrile

C10H11NO — CID 11084178

IUPAC4-(3-hydroxypropyl)benzonitrile
SMILESN#Cc1ccc(CCCO)cc1
InChIInChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2
InChIKeyDLSYBKFKTWXZMU-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.48
Rot. Bonds3

About 4-(3-hydroxypropyl)benzonitrile

4-(3-hydroxypropyl)benzonitrile (PubChem CID 11084178) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropyl)benzonitrile
PubChem CID11084178
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name4-(3-hydroxypropyl)benzonitrile
SMILESN#Cc1ccc(CCCO)cc1
InChIInChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2
InChIKeyDLSYBKFKTWXZMU-UHFFFAOYSA-N
XLogP1.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)benzonitrile?
The IUPAC name of 4-(3-hydroxypropyl)benzonitrile (CID 11084178) is 4-(3-hydroxypropyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxypropyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxypropyl)benzonitrile is N#Cc1ccc(CCCO)cc1.
What is the InChIKey of 4-(3-hydroxypropyl)benzonitrile?
The InChIKey is DLSYBKFKTWXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2.
What are the key properties of 4-(3-hydroxypropyl)benzonitrile?
4-(3-hydroxypropyl)benzonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)benzonitrile is sourced from PubChem (CID 11084178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).