3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile

C10H8FNO — CID 169483342

IUPAC3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(F)cc(C=CC#N)c1
InChIInChI=1S/C10H8FNO/c1-13-10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,1H3
InChIKeyCCFPEOURIASWCY-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.37
Rot. Bonds2

About 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile

3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 169483342) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
PubChem CID169483342
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(F)cc(C=CC#N)c1
InChIInChI=1S/C10H8FNO/c1-13-10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,1H3
InChIKeyCCFPEOURIASWCY-UHFFFAOYSA-N
XLogP2.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile (CID 169483342) is 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile is COc1cc(F)cc(C=CC#N)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is CCFPEOURIASWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-13-10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,1H3.
What are the key properties of 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile?
3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 177.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).