(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile

C8H7NO — CID 118928177

IUPAC(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
SMILESC=C=C(O)/C=C\C(=C)C#N
InChIInChI=1S/C8H7NO/c1-3-8(10)5-4-7(2)6-9/h4-5,10H,1-2H2/b5-4-
InChIKeyHWRJJUNFIOTZOC-PLNGDYQASA-N
MW133.15 g/mol
LogP1.85
Rot. Bonds2

About (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile

(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile (PubChem CID 118928177) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile.

Molecular Properties

Compound Name(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
PubChem CID118928177
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
SMILESC=C=C(O)/C=C\C(=C)C#N
InChIInChI=1S/C8H7NO/c1-3-8(10)5-4-7(2)6-9/h4-5,10H,1-2H2/b5-4-
InChIKeyHWRJJUNFIOTZOC-PLNGDYQASA-N
XLogP1.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile?
The IUPAC name of (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile (CID 118928177) is (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile.
What is the SMILES notation for (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile?
The canonical SMILES for (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile is C=C=C(O)/C=C\C(=C)C#N.
What is the InChIKey of (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile?
The InChIKey is HWRJJUNFIOTZOC-PLNGDYQASA-N. The full InChI is InChI=1S/C8H7NO/c1-3-8(10)5-4-7(2)6-9/h4-5,10H,1-2H2/b5-4-.
What are the key properties of (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile?
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile has a molecular weight of 133.15 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile is sourced from PubChem (CID 118928177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).