N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide

C12H14N4O — CID 14536748

IUPACN-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1c(C)c(C#N)c(C#N)c1C
InChIInChI=1S/C12H14N4O/c1-8-11(6-13)12(7-14)9(2)16(8)5-4-15-10(3)17/h4-5H2,1-3H3,(H,15,17)
InChIKeyFOTQWPJIUDAHQN-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.98
Rot. Bonds3

About N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide

N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide (PubChem CID 14536748) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide
PubChem CID14536748
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1c(C)c(C#N)c(C#N)c1C
InChIInChI=1S/C12H14N4O/c1-8-11(6-13)12(7-14)9(2)16(8)5-4-15-10(3)17/h4-5H2,1-3H3,(H,15,17)
InChIKeyFOTQWPJIUDAHQN-UHFFFAOYSA-N
XLogP0.98
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide (CID 14536748) is N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide is CC(=O)NCCn1c(C)c(C#N)c(C#N)c1C.
What is the InChIKey of N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide?
The InChIKey is FOTQWPJIUDAHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-11(6-13)12(7-14)9(2)16(8)5-4-15-10(3)17/h4-5H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide?
N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide has a molecular weight of 230.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dicyano-2,5-dimethylpyrrol-1-yl)ethyl]acetamide is sourced from PubChem (CID 14536748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).