2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile

C14H11N3 — CID 5156027

IUPAC2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile
SMILESCn1cccc1C(C#N)c1ccccc1C#N
InChIInChI=1S/C14H11N3/c1-17-8-4-7-14(17)13(10-16)12-6-3-2-5-11(12)9-15/h2-8,13H,1H3
InChIKeyRQYHARWMUZXTQY-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.55
Rot. Bonds2

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

2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile (PubChem CID 5156027) has the molecular formula C14H11N3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile
PubChem CID5156027
Molecular FormulaC14H11N3
Molecular Weight221.26 g/mol
Exact Mass221.10
IUPAC Name2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile
SMILESCn1cccc1C(C#N)c1ccccc1C#N
InChIInChI=1S/C14H11N3/c1-17-8-4-7-14(17)13(10-16)12-6-3-2-5-11(12)9-15/h2-8,13H,1H3
InChIKeyRQYHARWMUZXTQY-UHFFFAOYSA-N
XLogP2.55
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.55
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]benzonitrile?
The IUPAC name of 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile (CID 5156027) is 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile is Cn1cccc1C(C#N)c1ccccc1C#N.
What is the InChIKey of 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile?
The InChIKey is RQYHARWMUZXTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3/c1-17-8-4-7-14(17)13(10-16)12-6-3-2-5-11(12)9-15/h2-8,13H,1H3.
What are the key properties of 2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile?
2-[cyano-(1-methylpyrrol-2-yl)methyl]benzonitrile has a molecular weight of 221.26 g/mol, XLogP of 2.55, 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]benzonitrile is sourced from PubChem (CID 5156027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).