(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile

C13H12FNO — CID 137367214

IUPAC(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile
SMILESCC1(/C=C/C#N)COc2cc(F)ccc2C1
InChIInChI=1S/C13H12FNO/c1-13(5-2-6-15)8-10-3-4-11(14)7-12(10)16-9-13/h2-5,7H,8-9H2,1H3/b5-2+
InChIKeyMCBAIMABFYYGBB-GORDUTHDSA-N
MW217.24 g/mol
LogP2.85
Rot. Bonds1

About (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile

(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile (PubChem CID 137367214) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile
PubChem CID137367214
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile
SMILESCC1(/C=C/C#N)COc2cc(F)ccc2C1
InChIInChI=1S/C13H12FNO/c1-13(5-2-6-15)8-10-3-4-11(14)7-12(10)16-9-13/h2-5,7H,8-9H2,1H3/b5-2+
InChIKeyMCBAIMABFYYGBB-GORDUTHDSA-N
XLogP2.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.85
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 (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile (CID 137367214) is (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile is CC1(/C=C/C#N)COc2cc(F)ccc2C1.
What is the InChIKey of (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile?
The InChIKey is MCBAIMABFYYGBB-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12FNO/c1-13(5-2-6-15)8-10-3-4-11(14)7-12(10)16-9-13/h2-5,7H,8-9H2,1H3/b5-2+.
What are the key properties of (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile?
(E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile has a molecular weight of 217.24 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 137367214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).