2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one

C16H15NO4 — CID 91484908

IUPAC2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3c(O)c(N)c(O)c(C)c3oc2c1C
InChIInChI=1S/C16H15NO4/c1-6-4-5-9-13(19)10-14(20)11(17)12(18)8(3)16(10)21-15(9)7(6)2/h4-5,18,20H,17H2,1-3H3
InChIKeyLFQUGXBWEWZNLF-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.86
Rot. Bonds

About 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one

2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one (PubChem CID 91484908) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one.

Molecular Properties

Compound Name2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
PubChem CID91484908
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
SMILESCc1ccc2c(=O)c3c(O)c(N)c(O)c(C)c3oc2c1C
InChIInChI=1S/C16H15NO4/c1-6-4-5-9-13(19)10-14(20)11(17)12(18)8(3)16(10)21-15(9)7(6)2/h4-5,18,20H,17H2,1-3H3
InChIKeyLFQUGXBWEWZNLF-UHFFFAOYSA-N
XLogP2.86
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.86
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'}

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Related Compounds

4,5-diamino-3-hydroxy-6-methylxanthen-9-one
CID 170260496
2-(5,6-dimethyl-9-oxoxanthen-1-yl)acetic acid
CID 24847680
3-amino-4-hydroxy-5,8-dimethylchromen-2-one
CID 82371893
5-bromo-3,4-dimethylxanthen-9-one
CID 59287847
2-but-1-ynoxy-1-hydroxy-5,6-dimethylxanthen-9-one
CID 66607160
5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
CID 156873174
3,4-dimethyl-5-prop-2-enylxanthen-9-one
CID 59287844
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059
3-bromo-4,7,8-trimethylchromen-2-one
CID 18801980
8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
3,7-dihydroxy-8-methyl-2-phenylchromen-4-one
CID 178063464
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
CID 71550063

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one?
The IUPAC name of 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one (CID 91484908) is 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one.
What is the SMILES notation for 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one?
The canonical SMILES for 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one is Cc1ccc2c(=O)c3c(O)c(N)c(O)c(C)c3oc2c1C.
What is the InChIKey of 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one?
The InChIKey is LFQUGXBWEWZNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-6-4-5-9-13(19)10-14(20)11(17)12(18)8(3)16(10)21-15(9)7(6)2/h4-5,18,20H,17H2,1-3H3.
What are the key properties of 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one?
2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one has a molecular weight of 285.30 g/mol, XLogP of 2.86, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one is sourced from PubChem (CID 91484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).