5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile

C12H8F2N2 — CID 90718539

IUPAC5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1c(F)cccc1F
InChIInChI=1S/C12H8F2N2/c1-16-8(7-15)5-6-11(16)12-9(13)3-2-4-10(12)14/h2-6H,1H3
InChIKeySMCMEQKLHMGAGZ-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.84
Rot. Bonds1

About 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile

5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 90718539) has the molecular formula C12H8F2N2 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID90718539
Molecular FormulaC12H8F2N2
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1c(C#N)ccc1-c1c(F)cccc1F
InChIInChI=1S/C12H8F2N2/c1-16-8(7-15)5-6-11(16)12-9(13)3-2-4-10(12)14/h2-6H,1H3
InChIKeySMCMEQKLHMGAGZ-UHFFFAOYSA-N
XLogP2.84
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile (CID 90718539) is 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile is Cn1c(C#N)ccc1-c1c(F)cccc1F.
What is the InChIKey of 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is SMCMEQKLHMGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2/c1-16-8(7-15)5-6-11(16)12-9(13)3-2-4-10(12)14/h2-6H,1H3.
What are the key properties of 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile?
5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 218.21 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 90718539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).