2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C16H11N5O2 — CID 20715460

IUPAC2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCNc1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)c(OC)c1
InChIInChI=1S/C16H11N5O2/c1-20-10-3-4-11(13(5-10)23-2)14-12(8-19)15(21-16(14)22)9(6-17)7-18/h3-5,20H,1-2H3,(H,21,22)
InChIKeyVLAQARKZJOBCIS-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.45
Rot. Bonds3

About 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 20715460) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID20715460
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCNc1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)c(OC)c1
InChIInChI=1S/C16H11N5O2/c1-20-10-3-4-11(13(5-10)23-2)14-12(8-19)15(21-16(14)22)9(6-17)7-18/h3-5,20H,1-2H3,(H,21,22)
InChIKeyVLAQARKZJOBCIS-UHFFFAOYSA-N
XLogP1.45
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 20715460) is 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CNc1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is VLAQARKZJOBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c1-20-10-3-4-11(13(5-10)23-2)14-12(8-19)15(21-16(14)22)9(6-17)7-18/h3-5,20H,1-2H3,(H,21,22).
What are the key properties of 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 305.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 20715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).