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

C13H11NO4 — CID 776376

IUPACN-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H11NO4/c1-7(15)14(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-6,16H,1-2H3
InChIKeyNZHPDSSYLDTOHU-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.16
Rot. Bonds1

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

N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide (PubChem CID 776376) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide
PubChem CID776376
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC NameN-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C13H11NO4/c1-7(15)14(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-6,16H,1-2H3
InChIKeyNZHPDSSYLDTOHU-UHFFFAOYSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.16
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'}

Analyze N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)acetamide
CID 2879005
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-methylacetamide
CID 867319
N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
CID 56951845
1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
CID 175246431
1-hydroxy-3-oxoindene-2-diazonium
CID 4174837
phenanthrene-9,10-dione
CID 6763
N-[4-(benzylamino)-9,10-dioxoanthracen-1-yl]-N-methylacetamide
CID 102057902
4-hydroxy-3-[(Z)-prop-1-enyl]naphthalene-1,2-dione
CID 21160878
3-(dimethoxymethyl)-4-hydroxynaphthalene-1,2-dione
CID 67876140
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
CID 154366158
biphenylene;propan-2-one
CID 174440223

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The IUPAC name of N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide (CID 776376) is N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide.
What is the SMILES notation for N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The canonical SMILES for N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide is CC(=O)N(C)C1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide?
The InChIKey is NZHPDSSYLDTOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-7(15)14(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-6,16H,1-2H3.
What are the key properties of N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide?
N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide has a molecular weight of 245.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-N-methylacetamide is sourced from PubChem (CID 776376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).