3,5-dimethyl-1H-pyrrole-2-carbonitrile

C7H8N2 — CID 2763165

IUPAC3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1cc(C)c(C#N)[nH]1
InChIInChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3
InChIKeyCTILJTUXIQXEOW-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.50
Rot. Bonds

About 3,5-dimethyl-1H-pyrrole-2-carbonitrile

3,5-dimethyl-1H-pyrrole-2-carbonitrile (PubChem CID 2763165) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrrole-2-carbonitrile
PubChem CID2763165
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name3,5-dimethyl-1H-pyrrole-2-carbonitrile
SMILESCc1cc(C)c(C#N)[nH]1
InChIInChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3
InChIKeyCTILJTUXIQXEOW-UHFFFAOYSA-N
XLogP1.50
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-1H-pyrrole-2-carbonitrile (CID 2763165) is 3,5-dimethyl-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-1H-pyrrole-2-carbonitrile is Cc1cc(C)c(C#N)[nH]1.
What is the InChIKey of 3,5-dimethyl-1H-pyrrole-2-carbonitrile?
The InChIKey is CTILJTUXIQXEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3.
What are the key properties of 3,5-dimethyl-1H-pyrrole-2-carbonitrile?
3,5-dimethyl-1H-pyrrole-2-carbonitrile has a molecular weight of 120.15 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 2763165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).