2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

C18H9N3O2 — CID 4530845

IUPAC2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H
InChIKeyNYCRAOLNKZNZCO-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.80
Rot. Bonds2

About 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (PubChem CID 4530845) has the molecular formula C18H9N3O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
PubChem CID4530845
Molecular FormulaC18H9N3O2
Molecular Weight299.29 g/mol
Exact Mass299.07
IUPAC Name2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H
InChIKeyNYCRAOLNKZNZCO-UHFFFAOYSA-N
XLogP2.80
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]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-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (CID 4530845) is 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The InChIKey is NYCRAOLNKZNZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O2/c19-8-11(9-20)10-21-15-7-3-6-14-16(15)18(23)13-5-2-1-4-12(13)17(14)22/h1-7,10,21H.
What are the key properties of 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile has a molecular weight of 299.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 4530845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).