1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione

C14H14N2O2 — CID 144512977

IUPAC1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione
SMILESNC1=C2C(=O)c3ccccc3C(=O)C2C(N)CC1
InChIInChI=1S/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,9,11H,5-6,15-16H2
InChIKeyCUCSJDFZZTXUMG-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.02
Rot. Bonds

About 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione

1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione (PubChem CID 144512977) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione
PubChem CID144512977
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione
SMILESNC1=C2C(=O)c3ccccc3C(=O)C2C(N)CC1
InChIInChI=1S/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,9,11H,5-6,15-16H2
InChIKeyCUCSJDFZZTXUMG-UHFFFAOYSA-N
XLogP1.02
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione (CID 144512977) is 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione is NC1=C2C(=O)c3ccccc3C(=O)C2C(N)CC1.
What is the InChIKey of 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is CUCSJDFZZTXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,9,11H,5-6,15-16H2.
What are the key properties of 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione?
1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 242.28 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-1,2,3,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 144512977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).