5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile

C12H9FN2 — CID 10104234

IUPAC5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2c(F)ccc2C#N)cc1
InChIInChI=1S/C12H9FN2/c1-9-2-4-10(5-3-9)15-11(8-14)6-7-12(15)13/h2-7H,1H3
InChIKeyBQPAQECAWQJDPC-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.80
Rot. Bonds1

About 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile

5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile (PubChem CID 10104234) has the molecular formula C12H9FN2 and a molecular weight of 200.22 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile
PubChem CID10104234
Molecular FormulaC12H9FN2
Molecular Weight200.22 g/mol
Exact Mass200.07
IUPAC Name5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile
SMILESCc1ccc(-n2c(F)ccc2C#N)cc1
InChIInChI=1S/C12H9FN2/c1-9-2-4-10(5-3-9)15-11(8-14)6-7-12(15)13/h2-7H,1H3
InChIKeyBQPAQECAWQJDPC-UHFFFAOYSA-N
XLogP2.80
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile (CID 10104234) is 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile is Cc1ccc(-n2c(F)ccc2C#N)cc1.
What is the InChIKey of 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile?
The InChIKey is BQPAQECAWQJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2/c1-9-2-4-10(5-3-9)15-11(8-14)6-7-12(15)13/h2-7H,1H3.
What are the key properties of 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile?
5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile has a molecular weight of 200.22 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 10104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).