4-(3-hydroxybutyl)benzonitrile

C11H13NO — CID 115110861

IUPAC4-(3-hydroxybutyl)benzonitrile
SMILESCC(O)CCc1ccc(C#N)cc1
InChIInChI=1S/C11H13NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h4-7,9,13H,2-3H2,1H3
InChIKeyBNZWVOLQLKAQJX-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.87
Rot. Bonds3

About 4-(3-hydroxybutyl)benzonitrile

4-(3-hydroxybutyl)benzonitrile (PubChem CID 115110861) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-(3-hydroxybutyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxybutyl)benzonitrile
PubChem CID115110861
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-(3-hydroxybutyl)benzonitrile
SMILESCC(O)CCc1ccc(C#N)cc1
InChIInChI=1S/C11H13NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h4-7,9,13H,2-3H2,1H3
InChIKeyBNZWVOLQLKAQJX-UHFFFAOYSA-N
XLogP1.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
CID 96500057
4-(4-aminopentyl)benzonitrile
CID 83927457
4-(3-methyloctyl)benzonitrile
CID 142102737
4-(2-hydroxyethyl)benzonitrile
CID 2800815
1-[4-(3-hydroxybutyl)phenyl]propan-2-one
CID 117114950
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-[4-(2-hydroxyethoxy)phenyl]butan-2-ol
CID 43504158
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
CID 33121519
2-(4-cyanophenyl)ethylboronic acid
CID 130141908

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutyl)benzonitrile?
The IUPAC name of 4-(3-hydroxybutyl)benzonitrile (CID 115110861) is 4-(3-hydroxybutyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxybutyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxybutyl)benzonitrile is CC(O)CCc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-hydroxybutyl)benzonitrile?
The InChIKey is BNZWVOLQLKAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(13)2-3-10-4-6-11(8-12)7-5-10/h4-7,9,13H,2-3H2,1H3.
What are the key properties of 4-(3-hydroxybutyl)benzonitrile?
4-(3-hydroxybutyl)benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutyl)benzonitrile is sourced from PubChem (CID 115110861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).