N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide

C16H11NO5 — CID 24894016

IUPACN-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O
InChIInChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)
InChIKeyJABMQYLMUUGRPZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.46
Rot. Bonds2

About N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide

N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide (PubChem CID 24894016) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide
PubChem CID24894016
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC NameN-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O
InChIInChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)
InChIKeyJABMQYLMUUGRPZ-UHFFFAOYSA-N
XLogP2.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide (CID 24894016) is N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide is O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide?
The InChIKey is JABMQYLMUUGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21).
What are the key properties of N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide?
N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide has a molecular weight of 297.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)-4-oxochromene-3-carboxamide is sourced from PubChem (CID 24894016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).