3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

C16H14F2N2O2 — CID 2998623

IUPAC3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2/c1-10-9-14(15(21)7-8-19)11(2)20(10)12-3-5-13(6-4-12)22-16(17)18/h3-6,9,16H,7H2,1-2H3
InChIKeyOCAJOWIXMBXBIE-UHFFFAOYSA-N
MW304.30 g/mol
LogP3.79
Rot. Bonds5

About 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (PubChem CID 2998623) has the molecular formula C16H14F2N2O2 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
PubChem CID2998623
Molecular FormulaC16H14F2N2O2
Molecular Weight304.30 g/mol
Exact Mass304.10
IUPAC Name3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
SMILESCc1cc(C(=O)CC#N)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H14F2N2O2/c1-10-9-14(15(21)7-8-19)11(2)20(10)12-3-5-13(6-4-12)22-16(17)18/h3-6,9,16H,7H2,1-2H3
InChIKeyOCAJOWIXMBXBIE-UHFFFAOYSA-N
XLogP3.79
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile (CID 2998623) is 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
The InChIKey is OCAJOWIXMBXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O2/c1-10-9-14(15(21)7-8-19)11(2)20(10)12-3-5-13(6-4-12)22-16(17)18/h3-6,9,16H,7H2,1-2H3.
What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile?
3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile has a molecular weight of 304.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 2998623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).