5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

C15H14N2O6 — CID 148623422

IUPAC5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESNc1cc(C2Oc3cc(O)cc(N)c3C(=O)C2O)cc(O)c1O
InChIInChI=1S/C15H14N2O6/c16-7-3-6(18)4-10-11(7)13(21)14(22)15(23-10)5-1-8(17)12(20)9(19)2-5/h1-4,14-15,18-20,22H,16-17H2
InChIKeyNGSNYFZJCINTPC-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.65
Rot. Bonds1

About 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 148623422) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID148623422
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESNc1cc(C2Oc3cc(O)cc(N)c3C(=O)C2O)cc(O)c1O
InChIInChI=1S/C15H14N2O6/c16-7-3-6(18)4-10-11(7)13(21)14(22)15(23-10)5-1-8(17)12(20)9(19)2-5/h1-4,14-15,18-20,22H,16-17H2
InChIKeyNGSNYFZJCINTPC-UHFFFAOYSA-N
XLogP0.65
TPSA159.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
(2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate
CID 25244375
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
(2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 36690361
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
CID 25200369
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 166704137
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
CID 162856959
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R,3R)-8-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 142844762
3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 597405

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one (CID 148623422) is 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one is Nc1cc(C2Oc3cc(O)cc(N)c3C(=O)C2O)cc(O)c1O.
What is the InChIKey of 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is NGSNYFZJCINTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c16-7-3-6(18)4-10-11(7)13(21)14(22)15(23-10)5-1-8(17)12(20)9(19)2-5/h1-4,14-15,18-20,22H,16-17H2.
What are the key properties of 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 318.29 g/mol, XLogP of 0.65, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-amino-4,5-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 148623422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).