4,5-diamino-3-hydroxy-6-methylxanthen-9-one

C14H12N2O3 — CID 170260496

IUPAC4,5-diamino-3-hydroxy-6-methylxanthen-9-one
SMILESCc1ccc2c(=O)c3ccc(O)c(N)c3oc2c1N
InChIInChI=1S/C14H12N2O3/c1-6-2-3-7-12(18)8-4-5-9(17)11(16)14(8)19-13(7)10(6)15/h2-5,17H,15-16H2,1H3
InChIKeyVKOGITVSKYPMBS-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.12
Rot. Bonds

About 4,5-diamino-3-hydroxy-6-methylxanthen-9-one

4,5-diamino-3-hydroxy-6-methylxanthen-9-one (PubChem CID 170260496) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4,5-diamino-3-hydroxy-6-methylxanthen-9-one.

Molecular Properties

Compound Name4,5-diamino-3-hydroxy-6-methylxanthen-9-one
PubChem CID170260496
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4,5-diamino-3-hydroxy-6-methylxanthen-9-one
SMILESCc1ccc2c(=O)c3ccc(O)c(N)c3oc2c1N
InChIInChI=1S/C14H12N2O3/c1-6-2-3-7-12(18)8-4-5-9(17)11(16)14(8)19-13(7)10(6)15/h2-5,17H,15-16H2,1H3
InChIKeyVKOGITVSKYPMBS-UHFFFAOYSA-N
XLogP2.12
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-diamino-3-hydroxy-6-methylxanthen-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

8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
8-amino-7-hydroxy-2-methylchromen-4-one
CID 13169563
2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
CID 91484908
3-amino-4-methylbenzene-1,2-diol
CID 54091209
3-amino-4-hydroxy-5,8-dimethylchromen-2-one
CID 82371893
2-amino-3,4-dimethylphenol;ethane
CID 145309295
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464
4-fluoro-3-hydroxy-7,8-dimethylbenzo[c]chromen-6-one
CID 167637191
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
7-amino-8-hydroxy-2-methylbenzo[c]chromen-6-one
CID 14631583

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-3-hydroxy-6-methylxanthen-9-one?
The IUPAC name of 4,5-diamino-3-hydroxy-6-methylxanthen-9-one (CID 170260496) is 4,5-diamino-3-hydroxy-6-methylxanthen-9-one.
What is the SMILES notation for 4,5-diamino-3-hydroxy-6-methylxanthen-9-one?
The canonical SMILES for 4,5-diamino-3-hydroxy-6-methylxanthen-9-one is Cc1ccc2c(=O)c3ccc(O)c(N)c3oc2c1N.
What is the InChIKey of 4,5-diamino-3-hydroxy-6-methylxanthen-9-one?
The InChIKey is VKOGITVSKYPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-6-2-3-7-12(18)8-4-5-9(17)11(16)14(8)19-13(7)10(6)15/h2-5,17H,15-16H2,1H3.
What are the key properties of 4,5-diamino-3-hydroxy-6-methylxanthen-9-one?
4,5-diamino-3-hydroxy-6-methylxanthen-9-one has a molecular weight of 256.26 g/mol, XLogP of 2.12, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-3-hydroxy-6-methylxanthen-9-one is sourced from PubChem (CID 170260496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).