2-(1-methylpyrrol-2-yl)benzonitrile

C12H10N2 — CID 44606283

IUPAC2-(1-methylpyrrol-2-yl)benzonitrile
SMILESCn1cccc1-c1ccccc1C#N
InChIInChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3
InChIKeyVWPDHILHTOUUPG-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.56
Rot. Bonds1

About 2-(1-methylpyrrol-2-yl)benzonitrile

2-(1-methylpyrrol-2-yl)benzonitrile (PubChem CID 44606283) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)benzonitrile
PubChem CID44606283
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-(1-methylpyrrol-2-yl)benzonitrile
SMILESCn1cccc1-c1ccccc1C#N
InChIInChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3
InChIKeyVWPDHILHTOUUPG-UHFFFAOYSA-N
XLogP2.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)benzonitrile?
The IUPAC name of 2-(1-methylpyrrol-2-yl)benzonitrile (CID 44606283) is 2-(1-methylpyrrol-2-yl)benzonitrile.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)benzonitrile?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)benzonitrile is Cn1cccc1-c1ccccc1C#N.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)benzonitrile?
The InChIKey is VWPDHILHTOUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-14-8-4-7-12(14)11-6-3-2-5-10(11)9-13/h2-8H,1H3.
What are the key properties of 2-(1-methylpyrrol-2-yl)benzonitrile?
2-(1-methylpyrrol-2-yl)benzonitrile has a molecular weight of 182.23 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)benzonitrile is sourced from PubChem (CID 44606283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).