(2S)-2-hydroxypentanedinitrile

C5H6N2O — CID 98062050

IUPAC(2S)-2-hydroxypentanedinitrile
SMILESN#CCC[C@H](O)C#N
InChIInChI=1S/C5H6N2O/c6-3-1-2-5(8)4-7/h5,8H,1-2H2/t5-/m0/s1
InChIKeyDDCDTWPTVDVDDU-YFKPBYRVSA-N
MW110.12 g/mol
LogP0.17
Rot. Bonds2

About (2S)-2-hydroxypentanedinitrile

(2S)-2-hydroxypentanedinitrile (PubChem CID 98062050) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is (2S)-2-hydroxypentanedinitrile.

Molecular Properties

Compound Name(2S)-2-hydroxypentanedinitrile
PubChem CID98062050
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name(2S)-2-hydroxypentanedinitrile
SMILESN#CCC[C@H](O)C#N
InChIInChI=1S/C5H6N2O/c6-3-1-2-5(8)4-7/h5,8H,1-2H2/t5-/m0/s1
InChIKeyDDCDTWPTVDVDDU-YFKPBYRVSA-N
XLogP0.17
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxypentanenitrile
CID 12548639
4-amino-4-hydroxybutanenitrile
CID 88688773
(2R)-2-hydroxyhept-6-enenitrile
CID 10654227
(4R)-5,5,5-trifluoro-4-hydroxypentanenitrile
CID 10725545
5-hydroxy-4-methylhexanenitrile
CID 130122658
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
undecane-1,3,6,9,11-pentacarbonitrile
CID 170446650
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993
dodecane-1,3,6,9,12-pentacarbonitrile
CID 170446647
4-methylheptanedinitrile
CID 12673956
2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
CID 87077983
octane-1,3,5,8-tetracarbonitrile
CID 154124005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypentanedinitrile?
The IUPAC name of (2S)-2-hydroxypentanedinitrile (CID 98062050) is (2S)-2-hydroxypentanedinitrile.
What is the SMILES notation for (2S)-2-hydroxypentanedinitrile?
The canonical SMILES for (2S)-2-hydroxypentanedinitrile is N#CCC[C@H](O)C#N.
What is the InChIKey of (2S)-2-hydroxypentanedinitrile?
The InChIKey is DDCDTWPTVDVDDU-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H6N2O/c6-3-1-2-5(8)4-7/h5,8H,1-2H2/t5-/m0/s1.
What are the key properties of (2S)-2-hydroxypentanedinitrile?
(2S)-2-hydroxypentanedinitrile has a molecular weight of 110.12 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxypentanedinitrile is sourced from PubChem (CID 98062050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).