3,4-dihydroxyhexanenitrile

C6H11NO2 — CID 175092381

IUPAC3,4-dihydroxyhexanenitrile
SMILESCCC(O)C(O)CC#N
InChIInChI=1S/C6H11NO2/c1-2-5(8)6(9)3-4-7/h5-6,8-9H,2-3H2,1H3
InChIKeyNFMIZWAHJQDQBH-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.03
Rot. Bonds3

About 3,4-dihydroxyhexanenitrile

3,4-dihydroxyhexanenitrile (PubChem CID 175092381) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3,4-dihydroxyhexanenitrile.

Molecular Properties

Compound Name3,4-dihydroxyhexanenitrile
PubChem CID175092381
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3,4-dihydroxyhexanenitrile
SMILESCCC(O)C(O)CC#N
InChIInChI=1S/C6H11NO2/c1-2-5(8)6(9)3-4-7/h5-6,8-9H,2-3H2,1H3
InChIKeyNFMIZWAHJQDQBH-UHFFFAOYSA-N
XLogP0.03
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-cyano-2-ethyl-3-hydroxybutanoic acid
CID 87077334
(3R,4R)-3,4-dihydroxypentadecanenitrile
CID 101348411
3-hydroxypentanedi(15N)nitrile
CID 25240589
(3R)-3-hydroxy-2-methylpentanenitrile
CID 141061922
(3R)-3-hydroxynonanenitrile
CID 11298091
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
1-cyanobutan-2-ylazanium
CID 59058535
3-chloropentanenitrile
CID 23266229
(5S)-3,5-dihydroxydecanenitrile
CID 71379501
acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
CID 174629924
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxyhexanenitrile?
The IUPAC name of 3,4-dihydroxyhexanenitrile (CID 175092381) is 3,4-dihydroxyhexanenitrile.
What is the SMILES notation for 3,4-dihydroxyhexanenitrile?
The canonical SMILES for 3,4-dihydroxyhexanenitrile is CCC(O)C(O)CC#N.
What is the InChIKey of 3,4-dihydroxyhexanenitrile?
The InChIKey is NFMIZWAHJQDQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-5(8)6(9)3-4-7/h5-6,8-9H,2-3H2,1H3.
What are the key properties of 3,4-dihydroxyhexanenitrile?
3,4-dihydroxyhexanenitrile has a molecular weight of 129.16 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxyhexanenitrile is sourced from PubChem (CID 175092381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).