3,4-diaminoanthracene-1,2-dione

C14H10N2O2 — CID 22987002

IUPAC3,4-diaminoanthracene-1,2-dione
SMILESNC1=C(N)c2cc3ccccc3cc2C(=O)C1=O
InChIInChI=1S/C14H10N2O2/c15-11-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)12(11)16/h1-6H,15-16H2
InChIKeyYFIMBOXJHRGCTH-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.19
Rot. Bonds

About 3,4-diaminoanthracene-1,2-dione

3,4-diaminoanthracene-1,2-dione (PubChem CID 22987002) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3,4-diaminoanthracene-1,2-dione.

Molecular Properties

Compound Name3,4-diaminoanthracene-1,2-dione
PubChem CID22987002
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3,4-diaminoanthracene-1,2-dione
SMILESNC1=C(N)c2cc3ccccc3cc2C(=O)C1=O
InChIInChI=1S/C14H10N2O2/c15-11-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)12(11)16/h1-6H,15-16H2
InChIKeyYFIMBOXJHRGCTH-UHFFFAOYSA-N
XLogP1.19
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminoanthracene-1,2-dione?
The IUPAC name of 3,4-diaminoanthracene-1,2-dione (CID 22987002) is 3,4-diaminoanthracene-1,2-dione.
What is the SMILES notation for 3,4-diaminoanthracene-1,2-dione?
The canonical SMILES for 3,4-diaminoanthracene-1,2-dione is NC1=C(N)c2cc3ccccc3cc2C(=O)C1=O.
What is the InChIKey of 3,4-diaminoanthracene-1,2-dione?
The InChIKey is YFIMBOXJHRGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-11-9-5-7-3-1-2-4-8(7)6-10(9)13(17)14(18)12(11)16/h1-6H,15-16H2.
What are the key properties of 3,4-diaminoanthracene-1,2-dione?
3,4-diaminoanthracene-1,2-dione has a molecular weight of 238.25 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminoanthracene-1,2-dione is sourced from PubChem (CID 22987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).