2,3,8-trihydroxynaphthalene-1-carboxamide

C11H9NO4 — CID 121226651

IUPAC2,3,8-trihydroxynaphthalene-1-carboxamide
SMILESNC(=O)c1c(O)c(O)cc2cccc(O)c12
InChIInChI=1S/C11H9NO4/c12-11(16)9-8-5(2-1-3-6(8)13)4-7(14)10(9)15/h1-4,13-15H,(H2,12,16)
InChIKeyTWFIEZFWMQGSTN-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.06
Rot. Bonds1

About 2,3,8-trihydroxynaphthalene-1-carboxamide

2,3,8-trihydroxynaphthalene-1-carboxamide (PubChem CID 121226651) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2,3,8-trihydroxynaphthalene-1-carboxamide.

Molecular Properties

Compound Name2,3,8-trihydroxynaphthalene-1-carboxamide
PubChem CID121226651
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2,3,8-trihydroxynaphthalene-1-carboxamide
SMILESNC(=O)c1c(O)c(O)cc2cccc(O)c12
InChIInChI=1S/C11H9NO4/c12-11(16)9-8-5(2-1-3-6(8)13)4-7(14)10(9)15/h1-4,13-15H,(H2,12,16)
InChIKeyTWFIEZFWMQGSTN-UHFFFAOYSA-N
XLogP1.06
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2,3,8-trihydroxynaphthalene-1-carboxamide?
The IUPAC name of 2,3,8-trihydroxynaphthalene-1-carboxamide (CID 121226651) is 2,3,8-trihydroxynaphthalene-1-carboxamide.
What is the SMILES notation for 2,3,8-trihydroxynaphthalene-1-carboxamide?
The canonical SMILES for 2,3,8-trihydroxynaphthalene-1-carboxamide is NC(=O)c1c(O)c(O)cc2cccc(O)c12.
What is the InChIKey of 2,3,8-trihydroxynaphthalene-1-carboxamide?
The InChIKey is TWFIEZFWMQGSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c12-11(16)9-8-5(2-1-3-6(8)13)4-7(14)10(9)15/h1-4,13-15H,(H2,12,16).
What are the key properties of 2,3,8-trihydroxynaphthalene-1-carboxamide?
2,3,8-trihydroxynaphthalene-1-carboxamide has a molecular weight of 219.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8-trihydroxynaphthalene-1-carboxamide is sourced from PubChem (CID 121226651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).