N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide

C16H11NO5 — CID 25027421

IUPACN-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C16H11NO5/c18-11-6-5-9(7-13(11)20)17-16(21)15-8-12(19)10-3-1-2-4-14(10)22-15/h1-8,18,20H,(H,17,21)
InChIKeyVKYUNPGRRJCUNW-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.46
Rot. Bonds2

About N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide

N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide (PubChem CID 25027421) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide
PubChem CID25027421
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC NameN-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C16H11NO5/c18-11-6-5-9(7-13(11)20)17-16(21)15-8-12(19)10-3-1-2-4-14(10)22-15/h1-8,18,20H,(H,17,21)
InChIKeyVKYUNPGRRJCUNW-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-2-carboxamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide (CID 25027421) is N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide is O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide?
The InChIKey is VKYUNPGRRJCUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-11-6-5-9(7-13(11)20)17-16(21)15-8-12(19)10-3-1-2-4-14(10)22-15/h1-8,18,20H,(H,17,21).
What are the key properties of N-(3,4-dihydroxyphenyl)-4-oxochromene-2-carboxamide?
N-(3,4-dihydroxyphenyl)-4-oxochromene-2-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-2-carboxamide is sourced from PubChem (CID 25027421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).