3,6-diaminoxanthen-9-one

C13H10N2O2 — CID 12508641

IUPAC3,6-diaminoxanthen-9-one
SMILESNc1ccc2c(=O)c3ccc(N)cc3oc2c1
InChIInChI=1S/C13H10N2O2/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,14-15H2
InChIKeyBIYCVSAOMJBWNN-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.11
Rot. Bonds

About 3,6-diaminoxanthen-9-one

3,6-diaminoxanthen-9-one (PubChem CID 12508641) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,6-diaminoxanthen-9-one.

Molecular Properties

Compound Name3,6-diaminoxanthen-9-one
PubChem CID12508641
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name3,6-diaminoxanthen-9-one
SMILESNc1ccc2c(=O)c3ccc(N)cc3oc2c1
InChIInChI=1S/C13H10N2O2/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,14-15H2
InChIKeyBIYCVSAOMJBWNN-UHFFFAOYSA-N
XLogP2.11
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6-diaminoxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl 4-aminosalicylate
CID 8609
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4H-1-benzopyran-4-one
CID 389710
3-Dibenzofuranamine
CID 20061
Para-tolyl 4-aminosalicylate
CID 91815
3-(3-aminophenyl)-2H-chromen-2-one
CID 720985
2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
3-(4-aminophenyl)-2H-chromen-2-one
CID 310860
3-(4-Amino-2-methoxyphenyl)-2H-1-benzopyran-2-one
CID 736324
2,7-diamino-9H-xanthen-9-one
CID 2770072
Methyl 4-amino-o-anisate
CID 168705
6-Aminoflavone
CID 16217320
4'-Amino-6-hydroxyflavone
CID 125519

Frequently Asked Questions

What is the IUPAC name of 3,6-diaminoxanthen-9-one?
The IUPAC name of 3,6-diaminoxanthen-9-one (CID 12508641) is 3,6-diaminoxanthen-9-one.
What is the SMILES notation for 3,6-diaminoxanthen-9-one?
The canonical SMILES for 3,6-diaminoxanthen-9-one is Nc1ccc2c(=O)c3ccc(N)cc3oc2c1.
What is the InChIKey of 3,6-diaminoxanthen-9-one?
The InChIKey is BIYCVSAOMJBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,14-15H2.
What are the key properties of 3,6-diaminoxanthen-9-one?
3,6-diaminoxanthen-9-one has a molecular weight of 226.24 g/mol, XLogP of 2.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diaminoxanthen-9-one is sourced from PubChem (CID 12508641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).