N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide

C8H8ClNO2 — CID 166174491

IUPACN-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(=O)C(Cl)=C1
InChIInChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2,4H,3H2,1H3,(H,10,11)
InChIKeyKMRZWJNGUNIKBB-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.10
Rot. Bonds1

About N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide

N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 166174491) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID166174491
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC NameN-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)NC1=CCC(=O)C(Cl)=C1
InChIInChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2,4H,3H2,1H3,(H,10,11)
InChIKeyKMRZWJNGUNIKBB-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide (CID 166174491) is N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide is CC(=O)NC1=CCC(=O)C(Cl)=C1.
What is the InChIKey of N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is KMRZWJNGUNIKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2,4H,3H2,1H3,(H,10,11).
What are the key properties of N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide?
N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 185.61 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 166174491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).