2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile

C15H14N2O — CID 107799200

IUPAC2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(-n2c(C)cc(C=O)c2C)c1C#N
InChIInChI=1S/C15H14N2O/c1-10-5-4-6-15(14(10)8-16)17-11(2)7-13(9-18)12(17)3/h4-7,9H,1-3H3
InChIKeyIEHMRCMKSKTIFY-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.09
Rot. Bonds2

About 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile

2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile (PubChem CID 107799200) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile
PubChem CID107799200
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile
SMILESCc1cccc(-n2c(C)cc(C=O)c2C)c1C#N
InChIInChI=1S/C15H14N2O/c1-10-5-4-6-15(14(10)8-16)17-11(2)7-13(9-18)12(17)3/h4-7,9H,1-3H3
InChIKeyIEHMRCMKSKTIFY-UHFFFAOYSA-N
XLogP3.09
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile?
The IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile (CID 107799200) is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile.
What is the SMILES notation for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile?
The canonical SMILES for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile is Cc1cccc(-n2c(C)cc(C=O)c2C)c1C#N.
What is the InChIKey of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile?
The InChIKey is IEHMRCMKSKTIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-10-5-4-6-15(14(10)8-16)17-11(2)7-13(9-18)12(17)3/h4-7,9H,1-3H3.
What are the key properties of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile?
2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)-6-methylbenzonitrile is sourced from PubChem (CID 107799200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).