N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide

C10H11NO4 — CID 45093141

IUPACN-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide
SMILESCC(=O)NC[C@H](O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H11NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,15H,5H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyQCWHABHLJAGBIG-JTQLQIEISA-N
MW209.20 g/mol
LogP-0.88
Rot. Bonds3

About N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide

N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide (PubChem CID 45093141) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide
PubChem CID45093141
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC NameN-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide
SMILESCC(=O)NC[C@H](O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C10H11NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,15H,5H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyQCWHABHLJAGBIG-JTQLQIEISA-N
XLogP-0.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide?
The IUPAC name of N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide (CID 45093141) is N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide?
The canonical SMILES for N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide is CC(=O)NC[C@H](O)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide?
The InChIKey is QCWHABHLJAGBIG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,15H,5H2,1H3,(H,11,12)/t10-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide?
N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide has a molecular weight of 209.20 g/mol, XLogP of -0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 45093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).