5-methyl-1H-pyrrole-2-carbonitrile

C6H6N2 — CID 570605

IUPAC5-methyl-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C#N)[nH]1
InChIInChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3
InChIKeyLHTWORABVYVKEC-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.19
Rot. Bonds

About 5-methyl-1H-pyrrole-2-carbonitrile

5-methyl-1H-pyrrole-2-carbonitrile (PubChem CID 570605) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 5-methyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-1H-pyrrole-2-carbonitrile
PubChem CID570605
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name5-methyl-1H-pyrrole-2-carbonitrile
SMILESCc1ccc(C#N)[nH]1
InChIInChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3
InChIKeyLHTWORABVYVKEC-UHFFFAOYSA-N
XLogP1.19
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-methyl-1H-pyrrole-2-carbonitrile (CID 570605) is 5-methyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-methyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-methyl-1H-pyrrole-2-carbonitrile is Cc1ccc(C#N)[nH]1.
What is the InChIKey of 5-methyl-1H-pyrrole-2-carbonitrile?
The InChIKey is LHTWORABVYVKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-5-2-3-6(4-7)8-5/h2-3,8H,1H3.
What are the key properties of 5-methyl-1H-pyrrole-2-carbonitrile?
5-methyl-1H-pyrrole-2-carbonitrile has a molecular weight of 106.13 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 570605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).