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

C8H8N2O2 — CID 20516823

IUPACN-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide
SMILES[H]/N=C1\C=CC(=O)C=C1NC(C)=O
InChIInChI=1S/C8H8N2O2/c1-5(11)10-8-4-6(12)2-3-7(8)9/h2-4,9H,1H3,(H,10,11)/b9-7+
InChIKeyFXSQYDRTICECCL-VQHVLOKHSA-N
MW164.16 g/mol
LogP0.17
Rot. Bonds1

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

N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide (PubChem CID 20516823) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide
PubChem CID20516823
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC NameN-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide
SMILES[H]/N=C1\C=CC(=O)C=C1NC(C)=O
InChIInChI=1S/C8H8N2O2/c1-5(11)10-8-4-6(12)2-3-7(8)9/h2-4,9H,1H3,(H,10,11)/b9-7+
InChIKeyFXSQYDRTICECCL-VQHVLOKHSA-N
XLogP0.17
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The IUPAC name of N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide (CID 20516823) is N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The canonical SMILES for N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide is [H]/N=C1\C=CC(=O)C=C1NC(C)=O.
What is the InChIKey of N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The InChIKey is FXSQYDRTICECCL-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-5(11)10-8-4-6(12)2-3-7(8)9/h2-4,9H,1H3,(H,10,11)/b9-7+.
What are the key properties of N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide has a molecular weight of 164.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-imino-3-oxocyclohexa-1,4-dien-1-yl)acetamide is sourced from PubChem (CID 20516823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).