2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile

C14H10FN3 — CID 2773940

IUPAC2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile
SMILESCn1cccc1C(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C14H10FN3/c1-18-7-3-6-14(18)12(9-17)10-4-2-5-13(15)11(10)8-16/h2-7,12H,1H3
InChIKeyWNKVQLPPLKLOOG-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.69
Rot. Bonds2

About 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile

2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile (PubChem CID 2773940) has the molecular formula C14H10FN3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile
PubChem CID2773940
Molecular FormulaC14H10FN3
Molecular Weight239.25 g/mol
Exact Mass239.09
IUPAC Name2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile
SMILESCn1cccc1C(C#N)c1cccc(F)c1C#N
InChIInChI=1S/C14H10FN3/c1-18-7-3-6-14(18)12(9-17)10-4-2-5-13(15)11(10)8-16/h2-7,12H,1H3
InChIKeyWNKVQLPPLKLOOG-UHFFFAOYSA-N
XLogP2.69
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile (CID 2773940) is 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile is Cn1cccc1C(C#N)c1cccc(F)c1C#N.
What is the InChIKey of 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile?
The InChIKey is WNKVQLPPLKLOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3/c1-18-7-3-6-14(18)12(9-17)10-4-2-5-13(15)11(10)8-16/h2-7,12H,1H3.
What are the key properties of 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile?
2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile has a molecular weight of 239.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile is sourced from PubChem (CID 2773940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).