2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile

C9H7FN2 — CID 146260023

IUPAC2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESCC1=CC(C#N)=C(F)C(C#N)C1
InChIInChI=1S/C9H7FN2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h2,8H,3H2,1H3
InChIKeySGXRAFPHTPQNFP-UHFFFAOYSA-N
MW162.17 g/mol
LogP2.22
Rot. Bonds

About 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile

2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile (PubChem CID 146260023) has the molecular formula C9H7FN2 and a molecular weight of 162.17 g/mol. Its IUPAC name is 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
PubChem CID146260023
Molecular FormulaC9H7FN2
Molecular Weight162.17 g/mol
Exact Mass162.06
IUPAC Name2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile
SMILESCC1=CC(C#N)=C(F)C(C#N)C1
InChIInChI=1S/C9H7FN2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h2,8H,3H2,1H3
InChIKeySGXRAFPHTPQNFP-UHFFFAOYSA-N
XLogP2.22
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The IUPAC name of 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile (CID 146260023) is 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile is CC1=CC(C#N)=C(F)C(C#N)C1.
What is the InChIKey of 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
The InChIKey is SGXRAFPHTPQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h2,8H,3H2,1H3.
What are the key properties of 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile?
2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile has a molecular weight of 162.17 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylcyclohexa-1,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 146260023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).