2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

C18H10N4O2 — CID 2737762

IUPAC2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10N4O2/c19-7-10(8-20)9-22-14-6-5-13(21)15-16(14)18(24)12-4-2-1-3-11(12)17(15)23/h1-6,9,22H,21H2
InChIKeyKJPSRUPSOPWLMB-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.39
Rot. Bonds2

About 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile

2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (PubChem CID 2737762) has the molecular formula C18H10N4O2 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
PubChem CID2737762
Molecular FormulaC18H10N4O2
Molecular Weight314.30 g/mol
Exact Mass314.08
IUPAC Name2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10N4O2/c19-7-10(8-20)9-22-14-6-5-13(21)15-16(14)18(24)12-4-2-1-3-11(12)17(15)23/h1-6,9,22H,21H2
InChIKeyKJPSRUPSOPWLMB-UHFFFAOYSA-N
XLogP2.39
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile (CID 2737762) is 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
The InChIKey is KJPSRUPSOPWLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O2/c19-7-10(8-20)9-22-14-6-5-13(21)15-16(14)18(24)12-4-2-1-3-11(12)17(15)23/h1-6,9,22H,21H2.
What are the key properties of 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile?
2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile has a molecular weight of 314.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 2737762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).