2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide

C21H16N2O7 — CID 139199259

IUPAC2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C15H10O6.C6H6N2O/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7;7-6(9)5-2-1-3-8-4-5/h1-6,16-18,20H;1-4H,(H2,7,9)
InChIKeyWUTWHYDNKFIONL-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.46
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide

2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide (PubChem CID 139199259) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide
PubChem CID139199259
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C15H10O6.C6H6N2O/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7;7-6(9)5-2-1-3-8-4-5/h1-6,16-18,20H;1-4H,(H2,7,9)
InChIKeyWUTWHYDNKFIONL-UHFFFAOYSA-N
XLogP2.46
TPSA167.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide (CID 139199259) is 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide?
The InChIKey is WUTWHYDNKFIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O6.C6H6N2O/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7;7-6(9)5-2-1-3-8-4-5/h1-6,16-18,20H;1-4H,(H2,7,9).
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide?
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide has a molecular weight of 408.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;pyridine-3-carboxamide is sourced from PubChem (CID 139199259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).