9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one

C20H16N2O3 — CID 170007021

IUPAC9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCc1cc(N)c(N)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H16N2O3/c1-10-6-16(21)17(22)9-15(10)20-13-4-2-11(23)7-18(13)25-19-8-12(24)3-5-14(19)20/h2-9,23H,21-22H2,1H3
InChIKeyMJZLTRNXWQJARF-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.74
Rot. Bonds1

About 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one

9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one (PubChem CID 170007021) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one
PubChem CID170007021
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one
SMILESCc1cc(N)c(N)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H16N2O3/c1-10-6-16(21)17(22)9-15(10)20-13-4-2-11(23)7-18(13)25-19-8-12(24)3-5-14(19)20/h2-9,23H,21-22H2,1H3
InChIKeyMJZLTRNXWQJARF-UHFFFAOYSA-N
XLogP3.74
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one?
The IUPAC name of 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one (CID 170007021) is 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one is Cc1cc(N)c(N)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one?
The InChIKey is MJZLTRNXWQJARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-10-6-16(21)17(22)9-15(10)20-13-4-2-11(23)7-18(13)25-19-8-12(24)3-5-14(19)20/h2-9,23H,21-22H2,1H3.
What are the key properties of 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one?
9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one has a molecular weight of 332.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,5-diamino-2-methylphenyl)-6-hydroxyxanthen-3-one is sourced from PubChem (CID 170007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).