N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

C8H5F2NO2 — CID 45120212

IUPACN-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)N=C1C=C(F)C(=O)C(F)=C1
InChIInChI=1S/C8H5F2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3
InChIKeyPEYPMJLNCIBXPM-UHFFFAOYSA-N
MW185.13 g/mol
LogP1.26
Rot. Bonds

About N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 45120212) has the molecular formula C8H5F2NO2 and a molecular weight of 185.13 g/mol. Its IUPAC name is N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID45120212
Molecular FormulaC8H5F2NO2
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC NameN-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)N=C1C=C(F)C(=O)C(F)=C1
InChIInChI=1S/C8H5F2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3
InChIKeyPEYPMJLNCIBXPM-UHFFFAOYSA-N
XLogP1.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (CID 45120212) is N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is CC(=O)N=C1C=C(F)C(=O)C(F)=C1.
What is the InChIKey of N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is PEYPMJLNCIBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3H,1H3.
What are the key properties of N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 185.13 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 45120212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).