6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile

C8H8FNO — CID 66766829

IUPAC6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(F)C=CC=CC1C#N
InChIInChI=1S/C8H8FNO/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3
InChIKeyTZRAGYDWSLWKOV-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.56
Rot. Bonds1

About 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile

6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 66766829) has the molecular formula C8H8FNO and a molecular weight of 153.16 g/mol. Its IUPAC name is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID66766829
Molecular FormulaC8H8FNO
Molecular Weight153.16 g/mol
Exact Mass153.06
IUPAC Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(F)C=CC=CC1C#N
InChIInChI=1S/C8H8FNO/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3
InChIKeyTZRAGYDWSLWKOV-UHFFFAOYSA-N
XLogP1.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 66766829) is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1(F)C=CC=CC1C#N.
What is the InChIKey of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is TZRAGYDWSLWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO/c1-11-8(9)5-3-2-4-7(8)6-10/h2-5,7H,1H3.
What are the key properties of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile?
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 153.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 66766829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).