2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide

C15H13N3O2 — CID 3452385

IUPAC2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N
InChIInChI=1S/C15H13N3O2/c1-17(2)15(20)14(19)13-8-5-9-18(13)12-7-4-3-6-11(12)10-16/h3-9H,1-2H3
InChIKeyUCENZNBLIBOHIV-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.62
Rot. Bonds3

About 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide

2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 3452385) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID3452385
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N
InChIInChI=1S/C15H13N3O2/c1-17(2)15(20)14(19)13-8-5-9-18(13)12-7-4-3-6-11(12)10-16/h3-9H,1-2H3
InChIKeyUCENZNBLIBOHIV-UHFFFAOYSA-N
XLogP1.62
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide (CID 3452385) is 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1cccn1-c1ccccc1C#N.
What is the InChIKey of 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is UCENZNBLIBOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-17(2)15(20)14(19)13-8-5-9-18(13)12-7-4-3-6-11(12)10-16/h3-9H,1-2H3.
What are the key properties of 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide?
2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 267.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 3452385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).