2-methyl-6-pyrrol-1-ylbenzonitrile

C12H10N2 — CID 5214371

IUPAC2-methyl-6-pyrrol-1-ylbenzonitrile
SMILESCc1cccc(-n2cccc2)c1C#N
InChIInChI=1S/C12H10N2/c1-10-5-4-6-12(11(10)9-13)14-7-2-3-8-14/h2-8H,1H3
InChIKeyAETXVNCCZNCMLB-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.66
Rot. Bonds1

About 2-methyl-6-pyrrol-1-ylbenzonitrile

2-methyl-6-pyrrol-1-ylbenzonitrile (PubChem CID 5214371) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-methyl-6-pyrrol-1-ylbenzonitrile.

Molecular Properties

Compound Name2-methyl-6-pyrrol-1-ylbenzonitrile
PubChem CID5214371
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-methyl-6-pyrrol-1-ylbenzonitrile
SMILESCc1cccc(-n2cccc2)c1C#N
InChIInChI=1S/C12H10N2/c1-10-5-4-6-12(11(10)9-13)14-7-2-3-8-14/h2-8H,1H3
InChIKeyAETXVNCCZNCMLB-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pyrrol-1-ylbenzonitrile?
The IUPAC name of 2-methyl-6-pyrrol-1-ylbenzonitrile (CID 5214371) is 2-methyl-6-pyrrol-1-ylbenzonitrile.
What is the SMILES notation for 2-methyl-6-pyrrol-1-ylbenzonitrile?
The canonical SMILES for 2-methyl-6-pyrrol-1-ylbenzonitrile is Cc1cccc(-n2cccc2)c1C#N.
What is the InChIKey of 2-methyl-6-pyrrol-1-ylbenzonitrile?
The InChIKey is AETXVNCCZNCMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-10-5-4-6-12(11(10)9-13)14-7-2-3-8-14/h2-8H,1H3.
What are the key properties of 2-methyl-6-pyrrol-1-ylbenzonitrile?
2-methyl-6-pyrrol-1-ylbenzonitrile has a molecular weight of 182.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pyrrol-1-ylbenzonitrile is sourced from PubChem (CID 5214371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).