N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide

C14H13NO4 — CID 2879005

IUPACN-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
SMILESCCN(C(C)=O)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H13NO4/c1-3-15(8(2)16)11-12(17)9-6-4-5-7-10(9)13(18)14(11)19/h4-7,17H,3H2,1-2H3
InChIKeyIREZWBGZHPBCBS-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.55
Rot. Bonds2

About N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide

N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide (PubChem CID 2879005) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
PubChem CID2879005
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC NameN-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
SMILESCCN(C(C)=O)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C14H13NO4/c1-3-15(8(2)16)11-12(17)9-6-4-5-7-10(9)13(18)14(11)19/h4-7,17H,3H2,1-2H3
InChIKeyIREZWBGZHPBCBS-UHFFFAOYSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide?
The IUPAC name of N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide (CID 2879005) is N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide.
What is the SMILES notation for N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide?
The canonical SMILES for N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide is CCN(C(C)=O)C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide?
The InChIKey is IREZWBGZHPBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-15(8(2)16)11-12(17)9-6-4-5-7-10(9)13(18)14(11)19/h4-7,17H,3H2,1-2H3.
What are the key properties of N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide?
N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide has a molecular weight of 259.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide is sourced from PubChem (CID 2879005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).