(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile

C9H14FN3O — CID 166687513

IUPAC(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile
SMILESCC/C(=C\C=C(\C#N)CF)ONNC
InChIInChI=1S/C9H14FN3O/c1-3-9(14-13-12-2)5-4-8(6-10)7-11/h4-5,12-13H,3,6H2,1-2H3/b8-4+,9-5+
InChIKeyCKRXXSAVEDQNJW-KBXRYBNXSA-N
MW199.23 g/mol
LogP1.36
Rot. Bonds6

About (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile

(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile (PubChem CID 166687513) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile
PubChem CID166687513
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile
SMILESCC/C(=C\C=C(\C#N)CF)ONNC
InChIInChI=1S/C9H14FN3O/c1-3-9(14-13-12-2)5-4-8(6-10)7-11/h4-5,12-13H,3,6H2,1-2H3/b8-4+,9-5+
InChIKeyCKRXXSAVEDQNJW-KBXRYBNXSA-N
XLogP1.36
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile (CID 166687513) is (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile is CC/C(=C\C=C(\C#N)CF)ONNC.
What is the InChIKey of (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile?
The InChIKey is CKRXXSAVEDQNJW-KBXRYBNXSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-3-9(14-13-12-2)5-4-8(6-10)7-11/h4-5,12-13H,3,6H2,1-2H3/b8-4+,9-5+.
What are the key properties of (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile?
(2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile has a molecular weight of 199.23 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(fluoromethyl)-5-(2-methylhydrazinyl)oxyhepta-2,4-dienenitrile is sourced from PubChem (CID 166687513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).