3-hydroxyhept-6-enenitrile

C7H11NO — CID 11480443

IUPAC3-hydroxyhept-6-enenitrile
SMILESC=CCCC(O)CC#N
InChIInChI=1S/C7H11NO/c1-2-3-4-7(9)5-6-8/h2,7,9H,1,3-5H2
InChIKeyNBDYMSGNVSUIPY-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds4

About 3-hydroxyhept-6-enenitrile

3-hydroxyhept-6-enenitrile (PubChem CID 11480443) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-hydroxyhept-6-enenitrile.

Molecular Properties

Compound Name3-hydroxyhept-6-enenitrile
PubChem CID11480443
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-hydroxyhept-6-enenitrile
SMILESC=CCCC(O)CC#N
InChIInChI=1S/C7H11NO/c1-2-3-4-7(9)5-6-8/h2,7,9H,1,3-5H2
InChIKeyNBDYMSGNVSUIPY-UHFFFAOYSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhept-6-enenitrile?
The IUPAC name of 3-hydroxyhept-6-enenitrile (CID 11480443) is 3-hydroxyhept-6-enenitrile.
What is the SMILES notation for 3-hydroxyhept-6-enenitrile?
The canonical SMILES for 3-hydroxyhept-6-enenitrile is C=CCCC(O)CC#N.
What is the InChIKey of 3-hydroxyhept-6-enenitrile?
The InChIKey is NBDYMSGNVSUIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-7(9)5-6-8/h2,7,9H,1,3-5H2.
What are the key properties of 3-hydroxyhept-6-enenitrile?
3-hydroxyhept-6-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhept-6-enenitrile is sourced from PubChem (CID 11480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).