3-hydroxyhex-4-enenitrile

C6H9NO — CID 57118826

IUPAC3-hydroxyhex-4-enenitrile
SMILESCC=CC(O)CC#N
InChIInChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-3,6,8H,4H2,1H3
InChIKeyPDDCYLORRQRXIB-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds2

About 3-hydroxyhex-4-enenitrile

3-hydroxyhex-4-enenitrile (PubChem CID 57118826) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 3-hydroxyhex-4-enenitrile.

Molecular Properties

Compound Name3-hydroxyhex-4-enenitrile
PubChem CID57118826
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name3-hydroxyhex-4-enenitrile
SMILESCC=CC(O)CC#N
InChIInChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-3,6,8H,4H2,1H3
InChIKeyPDDCYLORRQRXIB-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-4-pentenenitrile
CID 91586
Crambene
CID 10654175
(R,E)-2-Hydroxy-3-pentenenitrile
CID 11137099
3-Hydroxypent-4-ene nitrile
CID 54179979
(2S,3E)-2-hydroxypent-3-enenitrile
CID 10909491
(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
(2S,3E)-2-hydroxyhept-3-enenitrile
CID 55265295
(E)-4-hydroxypent-2-enenitrile
CID 11137097
CID 245627
CID 245627
2-Hydroxypent-3-enenitrile
CID 5949985
(r)-2-Hydroxy-3-pentenenitrile
CID 53648315
4-Hydroxypent-2-enenitrile
CID 53973376

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhex-4-enenitrile?
The IUPAC name of 3-hydroxyhex-4-enenitrile (CID 57118826) is 3-hydroxyhex-4-enenitrile.
What is the SMILES notation for 3-hydroxyhex-4-enenitrile?
The canonical SMILES for 3-hydroxyhex-4-enenitrile is CC=CC(O)CC#N.
What is the InChIKey of 3-hydroxyhex-4-enenitrile?
The InChIKey is PDDCYLORRQRXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-3,6,8H,4H2,1H3.
What are the key properties of 3-hydroxyhex-4-enenitrile?
3-hydroxyhex-4-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhex-4-enenitrile is sourced from PubChem (CID 57118826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).