N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide

C12H9N3O4 — CID 3059720

IUPACN'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide
SMILESNC(=O)C(=O)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C12H9N3O4/c13-11(18)12(19)15-14-8-5-9(16)10(17)7-4-2-1-3-6(7)8/h1-5,16-17H,(H2,13,18)/b15-14+
InChIKeyCIGSRSIEFVZQDJ-CCEZHUSRSA-N
MW259.22 g/mol
LogP1.35
Rot. Bonds1

About N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide

N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide (PubChem CID 3059720) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide.

Molecular Properties

Compound NameN'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide
PubChem CID3059720
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC NameN'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide
SMILESNC(=O)C(=O)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C12H9N3O4/c13-11(18)12(19)15-14-8-5-9(16)10(17)7-4-2-1-3-6(7)8/h1-5,16-17H,(H2,13,18)/b15-14+
InChIKeyCIGSRSIEFVZQDJ-CCEZHUSRSA-N
XLogP1.35
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide?
The IUPAC name of N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide (CID 3059720) is N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide.
What is the SMILES notation for N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide?
The canonical SMILES for N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide is NC(=O)C(=O)/N=N/c1cc(O)c(O)c2ccccc12.
What is the InChIKey of N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide?
The InChIKey is CIGSRSIEFVZQDJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H9N3O4/c13-11(18)12(19)15-14-8-5-9(16)10(17)7-4-2-1-3-6(7)8/h1-5,16-17H,(H2,13,18)/b15-14+.
What are the key properties of N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide?
N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide has a molecular weight of 259.22 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydroxynaphthalen-1-yl)iminooxamide is sourced from PubChem (CID 3059720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).