(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile

C10H12FNO — CID 163861193

IUPAC(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)\C(F)=C(/C)OC
InChIInChI=1S/C10H12FNO/c1-7(6-12)5-8(2)10(11)9(3)13-4/h5H,1H2,2-4H3/b8-5-,10-9-
InChIKeyPCRAYZITJQCJLD-IVXNCWGASA-N
MW181.21 g/mol
LogP2.86
Rot. Bonds3

About (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile

(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile (PubChem CID 163861193) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
PubChem CID163861193
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
SMILESC=C(C#N)/C=C(C)\C(F)=C(/C)OC
InChIInChI=1S/C10H12FNO/c1-7(6-12)5-8(2)10(11)9(3)13-4/h5H,1H2,2-4H3/b8-5-,10-9-
InChIKeyPCRAYZITJQCJLD-IVXNCWGASA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
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,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The IUPAC name of (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile (CID 163861193) is (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile.
What is the SMILES notation for (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The canonical SMILES for (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile is C=C(C#N)/C=C(C)\C(F)=C(/C)OC.
What is the InChIKey of (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
The InChIKey is PCRAYZITJQCJLD-IVXNCWGASA-N. The full InChI is InChI=1S/C10H12FNO/c1-7(6-12)5-8(2)10(11)9(3)13-4/h5H,1H2,2-4H3/b8-5-,10-9-.
What are the key properties of (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile?
(3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile has a molecular weight of 181.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-fluoro-6-methoxy-4-methyl-2-methylidenehepta-3,5-dienenitrile is sourced from PubChem (CID 163861193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).