4-(5-methyl-1H-pyrrol-3-yl)benzonitrile

C12H10N2 — CID 59765545

IUPAC4-(5-methyl-1H-pyrrol-3-yl)benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)c[nH]1
InChIInChI=1S/C12H10N2/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8,14H,1H3
InChIKeyXQBYEGOBAVJBMP-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.86
Rot. Bonds1

About 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile

4-(5-methyl-1H-pyrrol-3-yl)benzonitrile (PubChem CID 59765545) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrrol-3-yl)benzonitrile
PubChem CID59765545
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name4-(5-methyl-1H-pyrrol-3-yl)benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)c[nH]1
InChIInChI=1S/C12H10N2/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8,14H,1H3
InChIKeyXQBYEGOBAVJBMP-UHFFFAOYSA-N
XLogP2.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile?
The IUPAC name of 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile (CID 59765545) is 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile.
What is the SMILES notation for 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile?
The canonical SMILES for 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile is Cc1cc(-c2ccc(C#N)cc2)c[nH]1.
What is the InChIKey of 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile?
The InChIKey is XQBYEGOBAVJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8,14H,1H3.
What are the key properties of 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile?
4-(5-methyl-1H-pyrrol-3-yl)benzonitrile has a molecular weight of 182.23 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrrol-3-yl)benzonitrile is sourced from PubChem (CID 59765545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).