1-amino-2-(triazin-4-yl)anthracene-9,10-dione

C17H10N4O2 — CID 70578280

IUPAC1-amino-2-(triazin-4-yl)anthracene-9,10-dione
SMILESNc1c(-c2ccnnn2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10N4O2/c18-15-11(13-7-8-19-21-20-13)5-6-12-14(15)17(23)10-4-2-1-3-9(10)16(12)22/h1-8H,18H2
InChIKeyJWPGULPPZOMWFB-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.90
Rot. Bonds1

About 1-amino-2-(triazin-4-yl)anthracene-9,10-dione

1-amino-2-(triazin-4-yl)anthracene-9,10-dione (PubChem CID 70578280) has the molecular formula C17H10N4O2 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-amino-2-(triazin-4-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-(triazin-4-yl)anthracene-9,10-dione
PubChem CID70578280
Molecular FormulaC17H10N4O2
Molecular Weight302.29 g/mol
Exact Mass302.08
IUPAC Name1-amino-2-(triazin-4-yl)anthracene-9,10-dione
SMILESNc1c(-c2ccnnn2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10N4O2/c18-15-11(13-7-8-19-21-20-13)5-6-12-14(15)17(23)10-4-2-1-3-9(10)16(12)22/h1-8H,18H2
InChIKeyJWPGULPPZOMWFB-UHFFFAOYSA-N
XLogP1.90
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(triazin-4-yl)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-(triazin-4-yl)anthracene-9,10-dione (CID 70578280) is 1-amino-2-(triazin-4-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-(triazin-4-yl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-(triazin-4-yl)anthracene-9,10-dione is Nc1c(-c2ccnnn2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-(triazin-4-yl)anthracene-9,10-dione?
The InChIKey is JWPGULPPZOMWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2/c18-15-11(13-7-8-19-21-20-13)5-6-12-14(15)17(23)10-4-2-1-3-9(10)16(12)22/h1-8H,18H2.
What are the key properties of 1-amino-2-(triazin-4-yl)anthracene-9,10-dione?
1-amino-2-(triazin-4-yl)anthracene-9,10-dione has a molecular weight of 302.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(triazin-4-yl)anthracene-9,10-dione is sourced from PubChem (CID 70578280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).