2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile

C9H10N2O — CID 39869824

IUPAC2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
SMILESCc1cc(C=O)c(C)n1CC#N
InChIInChI=1S/C9H10N2O/c1-7-5-9(6-12)8(2)11(7)4-3-10/h5-6H,4H2,1-2H3
InChIKeyDQYBGDNUCFYOCC-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.44
Rot. Bonds2

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

2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile (PubChem CID 39869824) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
PubChem CID39869824
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
SMILESCc1cc(C=O)c(C)n1CC#N
InChIInChI=1S/C9H10N2O/c1-7-5-9(6-12)8(2)11(7)4-3-10/h5-6H,4H2,1-2H3
InChIKeyDQYBGDNUCFYOCC-UHFFFAOYSA-N
XLogP1.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)acetonitrile?
The IUPAC name of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile (CID 39869824) is 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile is Cc1cc(C=O)c(C)n1CC#N.
What is the InChIKey of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile?
The InChIKey is DQYBGDNUCFYOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7-5-9(6-12)8(2)11(7)4-3-10/h5-6H,4H2,1-2H3.
What are the key properties of 2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile?
2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile has a molecular weight of 162.19 g/mol, XLogP of 1.44, 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)acetonitrile is sourced from PubChem (CID 39869824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).