N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide

C8H7NO3 — CID 10931789

IUPACN-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-4H,1H3,(H,9,10)
InChIKeyWUXIDIWNVOKGTB-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.29
Rot. Bonds1

About N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide

N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide (PubChem CID 10931789) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
PubChem CID10931789
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC NameN-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCC(=O)NC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-4H,1H3,(H,9,10)
InChIKeyWUXIDIWNVOKGTB-UHFFFAOYSA-N
XLogP-0.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The IUPAC name of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide (CID 10931789) is N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The canonical SMILES for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide is CC(=O)NC1=CC(=O)C=CC1=O.
What is the InChIKey of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
The InChIKey is WUXIDIWNVOKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-5(10)9-7-4-6(11)2-3-8(7)12/h2-4H,1H3,(H,9,10).
What are the key properties of N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide?
N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide has a molecular weight of 165.15 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide is sourced from PubChem (CID 10931789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).